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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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/BECN1-b03852b2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b03852b2/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 23, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 22, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 45 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: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (S_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: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 213.420615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 213.420615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813873 (E_RNA) where: Base-Base interactions energy: -4.868 where: short stacking energy: -4.868 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: 413.234 (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: 2 Temperature: 0.900000 Total energy: -303.569855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.602721 (E_RNA) where: Base-Base interactions energy: -157.005 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.539 local terms energy: -155.058541 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -361.824401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953330 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -121.101 Base-Backbone interact. energy: -0.115 local terms energy: -148.838025 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -352.993708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.993708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424957 (E_RNA) where: Base-Base interactions energy: -224.148 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.304 local terms energy: -128.973607 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -318.406491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.406491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.832080 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.454 local terms energy: -140.225690 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -19.847 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -363.541054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.541054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.653730 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.609 local terms energy: -138.407543 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -300.471888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.471888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203868 (E_RNA) where: Base-Base interactions energy: -173.593 where: short stacking energy: -78.670 Base-Backbone interact. energy: 1.009 local terms energy: -131.620615 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 3.732 (S_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: -307.687152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756530 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.426 local terms energy: -90.541962 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.069 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -295.207256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.207256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.591716 (E_RNA) where: Base-Base interactions energy: -180.841 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.756 local terms energy: -113.994469 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -268.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.603081 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.954 local terms energy: -120.457475 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 3.387 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -238.608459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.552736 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -64.066 Base-Backbone interact. energy: 1.477 local terms energy: -95.402450 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -318.778520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771137 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.014 local terms energy: -141.575084 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.914323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339529 (E_RNA) where: Base-Base interactions energy: -229.935 where: short stacking energy: -127.500 Base-Backbone interact. energy: -1.033 local terms energy: -153.371102 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.987 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -387.174897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242107 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -111.413 Base-Backbone interact. energy: 0.281 local terms energy: -156.895087 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -383.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.140262 (E_RNA) where: Base-Base interactions energy: -239.716 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.076 local terms energy: -144.348346 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -349.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.236854 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -119.583 Base-Backbone interact. energy: 0.102 local terms energy: -137.326110 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -33.179 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -373.346724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.346724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408771 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -107.413 Base-Backbone interact. energy: 0.211 local terms energy: -143.017458 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -297.997887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.997887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201067 (E_RNA) where: Base-Base interactions energy: -183.057 where: short stacking energy: -87.327 Base-Backbone interact. energy: -1.164 local terms energy: -118.979906 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -322.769496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.769496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.798569 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.548 local terms energy: -134.195360 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -291.768840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.768840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923059 (E_RNA) where: Base-Base interactions energy: -179.875 where: short stacking energy: -74.392 Base-Backbone interact. energy: 0.819 local terms energy: -112.867092 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -247.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.485028 (E_RNA) where: Base-Base interactions energy: -152.811 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.408 local terms energy: -100.265995 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -445.817725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.817725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829432 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.233 local terms energy: -154.042521 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.012 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -302.456618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.631080 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -91.738 Base-Backbone interact. energy: -4.056 local terms energy: -140.149933 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 4.174 (S_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: -437.220401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.239322 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -143.313 Base-Backbone interact. energy: -1.106 local terms energy: -140.215030 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -373.336893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.336893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.338479 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.271 local terms energy: -134.175462 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.002 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -397.581602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.657795 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -118.884 Base-Backbone interact. energy: 0.316 local terms energy: -145.082996 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -327.298586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424321 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -86.957 Base-Backbone interact. energy: 1.501 local terms energy: -131.417891 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.126 (S_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: -340.451527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946985 (E_RNA) where: Base-Base interactions energy: -218.848 where: short stacking energy: -100.113 Base-Backbone interact. energy: -1.012 local terms energy: -121.086819 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -308.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727850 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -84.641 Base-Backbone interact. energy: -1.061 local terms energy: -124.136443 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -316.006636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.006636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.098956 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -85.899 Base-Backbone interact. energy: -2.072 local terms energy: -124.524118 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -293.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.843399 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -85.395 Base-Backbone interact. energy: 2.574 local terms energy: -113.173702 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -430.676240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.676240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.997795 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.835 local terms energy: -168.267979 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -447.252205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300172 (E_RNA) where: Base-Base interactions energy: -298.054 where: short stacking energy: -155.771 Base-Backbone interact. energy: 0.709 local terms energy: -149.954952 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.234910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.234910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.193477 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -113.873 Base-Backbone interact. energy: -1.079 local terms energy: -132.276814 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.487727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.487727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.543366 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.329 local terms energy: -153.409925 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -399.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969609 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -113.699 Base-Backbone interact. energy: -1.170 local terms energy: -145.968308 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -325.201653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.201653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.242226 (E_RNA) where: Base-Base interactions energy: -203.009 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.589 local terms energy: -121.643930 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.259443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.259443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.628477 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.468 local terms energy: -131.674307 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -21.209 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -323.876118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.007847 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.386 local terms energy: -127.955859 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -18.662 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -336.449312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.449312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779079 (E_RNA) where: Base-Base interactions energy: -205.562 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.481 local terms energy: -130.736263 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -23.409 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -309.640712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.805349 (E_RNA) where: Base-Base interactions energy: -192.824 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.618 local terms energy: -116.362639 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.165 (S_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: -444.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394932 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -130.180 Base-Backbone interact. energy: 0.143 local terms energy: -165.767035 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -428.590470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.590470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.783332 (E_RNA) where: Base-Base interactions energy: -279.978 where: short stacking energy: -141.506 Base-Backbone interact. energy: -1.109 local terms energy: -147.696317 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.605 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -453.501517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.972610 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.661 local terms energy: -155.714161 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -350.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.665662 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.621 local terms energy: -143.499584 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -365.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639677 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.373 local terms energy: -120.826265 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -343.374282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.374282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922824 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.593 local terms energy: -138.007088 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.537 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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -392.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.307212 (E_RNA) where: Base-Base interactions energy: -245.755 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.427 local terms energy: -146.125133 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -22.128 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -331.097554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.097554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.242297 (E_RNA) where: Base-Base interactions energy: -194.905 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.521 local terms energy: -135.816753 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -329.606415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.606415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.670567 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -98.581 Base-Backbone interact. energy: 1.194 local terms energy: -112.026454 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.064 (S_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: 6 Temperature: 1.350000 Total energy: -325.982901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.342063 (E_RNA) where: Base-Base interactions energy: -194.877 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.025 local terms energy: -131.439819 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -27.976 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -478.567583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.567583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659213 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.094 local terms energy: -177.081649 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -510.230547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528390 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.121 local terms energy: -172.261817 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -416.942605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.942605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.100248 (E_RNA) where: Base-Base interactions energy: -265.577 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.152 local terms energy: -151.371600 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -409.184128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549629 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -101.681 Base-Backbone interact. energy: -1.378 local terms energy: -153.774839 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -342.663932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.394027 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.556 local terms energy: -132.933738 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -393.690996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798617 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.381 local terms energy: -137.704986 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.781079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.781079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958030 (E_RNA) where: Base-Base interactions energy: -234.727 where: short stacking energy: -101.941 Base-Backbone interact. energy: -1.034 local terms energy: -133.196875 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -25.002 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -363.223839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.599330 (E_RNA) where: Base-Base interactions energy: -215.938 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.570 local terms energy: -147.091651 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -346.316100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.316100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.690968 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.294 local terms energy: -115.328057 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -299.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.206275 (E_RNA) where: Base-Base interactions energy: -170.287 where: short stacking energy: -69.490 Base-Backbone interact. energy: 1.232 local terms energy: -130.151111 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.077 (S_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: 8 Temperature: 0.900000 Total energy: -520.335303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637918 (E_RNA) where: Base-Base interactions energy: -351.632 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.722 local terms energy: -168.284223 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.513477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.513477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531620 (E_RNA) where: Base-Base interactions energy: -311.421 where: short stacking energy: -134.357 Base-Backbone interact. energy: -1.716 local terms energy: -153.394940 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -450.151899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.383225 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.480 local terms energy: -144.462099 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -402.302415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.302415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.447176 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -120.425 Base-Backbone interact. energy: -1.267 local terms energy: -145.369950 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -410.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632009 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -128.804 Base-Backbone interact. energy: 1.138 local terms energy: -146.620325 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -303.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.492353 (E_RNA) where: Base-Base interactions energy: -189.790 where: short stacking energy: -92.184 Base-Backbone interact. energy: 0.579 local terms energy: -118.281635 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 3.536 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -325.125240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.159259 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -92.870 Base-Backbone interact. energy: -2.242 local terms energy: -121.608189 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -360.317881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652288 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.510 local terms energy: -135.610472 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -344.415540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.415540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.705759 (E_RNA) where: Base-Base interactions energy: -221.096 where: short stacking energy: -92.315 Base-Backbone interact. energy: 0.778 local terms energy: -124.388027 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -303.123257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.333515 (E_RNA) where: Base-Base interactions energy: -180.989 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.202 local terms energy: -122.143026 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -520.535644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.817596 (E_RNA) where: Base-Base interactions energy: -355.352 where: short stacking energy: -154.090 Base-Backbone interact. energy: 0.400 local terms energy: -165.865594 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -495.696830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832123 (E_RNA) where: Base-Base interactions energy: -333.955 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.682 local terms energy: -161.194894 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -462.923828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.239351 (E_RNA) where: Base-Base interactions energy: -308.510 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.825 local terms energy: -153.904263 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -415.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798427 (E_RNA) where: Base-Base interactions energy: -257.432 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.517 local terms energy: -157.849417 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -443.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.320779 (E_RNA) where: Base-Base interactions energy: -278.680 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.321 local terms energy: -164.319619 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.089 (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: 9 Temperature: 1.150000 Total energy: -381.307478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.307478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.343189 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.658 local terms energy: -146.929765 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -33.922 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -346.186145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.186145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690011 (E_RNA) where: Base-Base interactions energy: -217.924 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.704 local terms energy: -130.061413 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -23.198 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -343.998849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258287 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -108.383 Base-Backbone interact. energy: -1.319 local terms energy: -131.083591 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -317.185968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.185968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.269559 (E_RNA) where: Base-Base interactions energy: -218.856 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.389 local terms energy: -98.024140 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -16.997 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -297.662618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.662618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.077799 (E_RNA) where: Base-Base interactions energy: -173.967 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.399 local terms energy: -123.711497 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -521.566588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009832 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.508 local terms energy: -178.053463 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -493.507255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177855 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.027 local terms energy: -158.740545 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -469.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.044557 (E_RNA) where: Base-Base interactions energy: -308.694 where: short stacking energy: -133.710 Base-Backbone interact. energy: 4.234 local terms energy: -165.584563 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -423.495245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.495245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.632916 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.236 local terms energy: -162.806745 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -35.685 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -420.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.102769 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.899 local terms energy: -146.640101 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -383.286257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.286257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286257 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.029 local terms energy: -146.646165 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -351.548165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.548165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.783396 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -110.684 Base-Backbone interact. energy: 1.746 local terms energy: -142.070847 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -24.790 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -322.983918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.983918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.160894 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.842 local terms energy: -122.670980 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -22.032 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -335.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050675 (E_RNA) where: Base-Base interactions energy: -210.931 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.745 local terms energy: -124.374519 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -22.673 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -305.065681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.065681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111959 (E_RNA) where: Base-Base interactions energy: -189.938 where: short stacking energy: -95.746 Base-Backbone interact. energy: -0.516 local terms energy: -114.657222 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -507.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940751 (E_RNA) where: Base-Base interactions energy: -340.839 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.304 local terms energy: -166.797200 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.021 (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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -488.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.428635 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.229 local terms energy: -162.853163 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -46.461 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -449.203657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305408 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -135.474 Base-Backbone interact. energy: -2.490 local terms energy: -155.871933 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -34.871 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -434.331655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.331655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.451586 (E_RNA) where: Base-Base interactions energy: -280.649 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.704 local terms energy: -153.098547 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -420.656628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.656628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.752146 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.247 local terms energy: -152.760807 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.096 (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: 11 Temperature: 1.150000 Total energy: -370.304021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.304021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316306 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -98.545 Base-Backbone interact. energy: -0.237 local terms energy: -146.006200 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -375.641477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.641477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678518 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.757 local terms energy: -133.683142 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -318.313369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.313369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.435521 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.891 local terms energy: -111.141170 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -321.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.605088 (E_RNA) where: Base-Base interactions energy: -206.646 where: short stacking energy: -98.666 Base-Backbone interact. energy: 1.721 local terms energy: -117.680090 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -300.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585834 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.728 local terms energy: -119.191646 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.602497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.602497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570923 (E_RNA) where: Base-Base interactions energy: -341.281 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.253 local terms energy: -175.036763 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -493.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591330 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.792 local terms energy: -171.891311 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -427.344537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.531277 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -144.342 Base-Backbone interact. energy: 0.120 local terms energy: -149.680228 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.523 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -455.222171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439696 (E_RNA) where: Base-Base interactions energy: -290.336 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.384 local terms energy: -164.719449 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -426.290923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.290923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121813 (E_RNA) where: Base-Base interactions energy: -284.538 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.216 local terms energy: -142.368309 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -370.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117892 (E_RNA) where: Base-Base interactions energy: -229.293 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.689 local terms energy: -141.135996 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -27.478 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -362.163523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.163523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.420338 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -105.464 Base-Backbone interact. energy: 2.379 local terms energy: -134.180782 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -317.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721170 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.655 local terms energy: -121.307056 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -333.324979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.324979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434061 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.443 local terms energy: -138.535259 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -306.633560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.633560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.099790 (E_RNA) where: Base-Base interactions energy: -180.510 where: short stacking energy: -74.931 Base-Backbone interact. energy: -0.236 local terms energy: -126.353796 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -12.388 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -517.805297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009912 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.686 local terms energy: -160.539213 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -485.773475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.773475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879963 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.032 local terms energy: -156.969772 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.577 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -425.175347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.175347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.427530 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.708 local terms energy: -167.800120 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -506.306141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772452 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -154.166 Base-Backbone interact. energy: 5.215 local terms energy: -168.277078 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.162 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -460.396321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.396321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046646 (E_RNA) where: Base-Base interactions energy: -318.242 where: short stacking energy: -134.910 Base-Backbone interact. energy: -1.342 local terms energy: -141.462827 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -36.628 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -388.705202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.705202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754794 (E_RNA) where: Base-Base interactions energy: -265.158 where: short stacking energy: -123.207 Base-Backbone interact. energy: -1.017 local terms energy: -122.579627 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -381.996465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584968 (E_RNA) where: Base-Base interactions energy: -242.502 where: short stacking energy: -125.487 Base-Backbone interact. energy: 0.154 local terms energy: -140.237063 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -335.620811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.620811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897275 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.444 local terms energy: -118.873531 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -318.384052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.384052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752539 (E_RNA) where: Base-Base interactions energy: -198.743 where: short stacking energy: -89.812 Base-Backbone interact. energy: 2.793 local terms energy: -122.802948 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -291.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857751 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.776 local terms energy: -107.774108 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.047 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.663062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011366 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.250 local terms energy: -174.832419 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -517.295643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.295643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788730 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -162.509 Base-Backbone interact. energy: -1.790 local terms energy: -171.130309 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -47.307 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -472.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.687226 (E_RNA) where: Base-Base interactions energy: -324.353 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.297 local terms energy: -148.037193 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -447.334329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868263 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.406 local terms energy: -160.476848 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -479.025478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.025478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405211 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.776 local terms energy: -159.611211 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -36.180 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -390.325051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.325051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583604 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.062 local terms energy: -143.747406 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -383.334872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.456943 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.184 local terms energy: -133.492730 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -326.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.859485 (E_RNA) where: Base-Base interactions energy: -194.313 where: short stacking energy: -94.156 Base-Backbone interact. energy: -0.327 local terms energy: -132.219353 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -309.207708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.207708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.486548 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -91.181 Base-Backbone interact. energy: 2.245 local terms energy: -127.010550 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -327.273281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.273281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.515380 (E_RNA) where: Base-Base interactions energy: -211.304 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.232 local terms energy: -115.978950 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -522.632309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982888 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.337 local terms energy: -155.014654 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -472.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930600 (E_RNA) where: Base-Base interactions energy: -308.428 where: short stacking energy: -134.020 Base-Backbone interact. energy: 0.143 local terms energy: -164.645069 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.945 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -486.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422606 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.291 local terms energy: -167.188140 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -43.715 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -470.439777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997731 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.878 local terms energy: -160.148797 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -452.438427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.438427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744685 (E_RNA) where: Base-Base interactions energy: -292.519 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.134 local terms energy: -160.091961 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -399.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.191921 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.489 local terms energy: -150.424367 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.900 (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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -346.638662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727904 (E_RNA) where: Base-Base interactions energy: -218.066 where: short stacking energy: -105.838 Base-Backbone interact. energy: -1.181 local terms energy: -127.481108 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -328.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665709 (E_RNA) where: Base-Base interactions energy: -196.683 where: short stacking energy: -87.788 Base-Backbone interact. energy: -0.778 local terms energy: -131.205268 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -315.173893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.173893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.352262 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.366 local terms energy: -120.032193 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -295.527930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.527930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.799960 (E_RNA) where: Base-Base interactions energy: -185.005 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.919 local terms energy: -109.875085 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -518.570823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.570823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010479 (E_RNA) where: Base-Base interactions energy: -351.291 where: short stacking energy: -147.535 Base-Backbone interact. energy: 1.106 local terms energy: -168.825361 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -39.180 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -474.237242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.237242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790509 (E_RNA) where: Base-Base interactions energy: -314.649 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.547 local terms energy: -159.594374 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -468.487530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903775 (E_RNA) where: Base-Base interactions energy: -304.104 where: short stacking energy: -134.887 Base-Backbone interact. energy: -1.846 local terms energy: -162.953960 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -454.474986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.634954 (E_RNA) where: Base-Base interactions energy: -287.331 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.106 local terms energy: -167.198064 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -384.202013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.482414 (E_RNA) where: Base-Base interactions energy: -232.991 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.596 local terms energy: -150.895038 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -407.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437188 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.134 local terms energy: -132.203533 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -372.909787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.909787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.189034 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -109.007 Base-Backbone interact. energy: 0.059 local terms energy: -132.723440 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -345.135730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371559 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.354 local terms energy: -133.825532 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -313.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.811307 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -96.758 Base-Backbone interact. energy: -2.414 local terms energy: -129.606558 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -293.311047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.311047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.624709 (E_RNA) where: Base-Base interactions energy: -192.857 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.375 local terms energy: -100.392489 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -11.984 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.888132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533988 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -147.761 Base-Backbone interact. energy: 0.557 local terms energy: -179.080658 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -481.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.680907 (E_RNA) where: Base-Base interactions energy: -317.966 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.148 local terms energy: -163.566796 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -482.075514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311121 (E_RNA) where: Base-Base interactions energy: -312.181 where: short stacking energy: -140.986 Base-Backbone interact. energy: -1.404 local terms energy: -168.726489 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -465.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.627634 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.268 local terms energy: -144.772235 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -392.138024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.138024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308623 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.148 local terms energy: -143.974737 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -28.442 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -396.684795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.684795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.702609 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -104.327 Base-Backbone interact. energy: 1.068 local terms energy: -151.195775 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.018 (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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -375.617372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.945214 (E_RNA) where: Base-Base interactions energy: -244.467 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.219 local terms energy: -131.259211 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -333.570839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.570839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.203705 (E_RNA) where: Base-Base interactions energy: -212.934 where: short stacking energy: -89.185 Base-Backbone interact. energy: 1.200 local terms energy: -122.469816 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -350.611126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.383064 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.572 local terms energy: -130.851013 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -300.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190816 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.186 local terms energy: -118.205363 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -543.411388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.949431 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.381 local terms energy: -184.307564 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -506.631606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014515 (E_RNA) where: Base-Base interactions energy: -340.677 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.459 local terms energy: -165.879328 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -478.133077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.548950 (E_RNA) where: Base-Base interactions energy: -319.645 where: short stacking energy: -141.523 Base-Backbone interact. energy: -1.147 local terms energy: -157.757769 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -478.137620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465885 (E_RNA) where: Base-Base interactions energy: -326.304 where: short stacking energy: -142.857 Base-Backbone interact. energy: -1.214 local terms energy: -150.948164 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -376.492027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.492027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640343 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.311 local terms energy: -135.607788 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -386.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196563 (E_RNA) where: Base-Base interactions energy: -250.956 where: short stacking energy: -111.184 Base-Backbone interact. energy: -0.240 local terms energy: -135.000737 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -29.803 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -357.475539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.750633 (E_RNA) where: Base-Base interactions energy: -213.415 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.509 local terms energy: -143.826548 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -386.621050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.621050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015938 (E_RNA) where: Base-Base interactions energy: -235.914 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.218 local terms energy: -150.883794 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -308.210524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.210524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.441220 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.565 local terms energy: -135.244742 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -313.366785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.376983 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -82.226 Base-Backbone interact. energy: 0.562 local terms energy: -117.584489 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -17.569 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -556.292257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666548 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.268 local terms energy: -173.057341 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -534.073635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.073635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551402 (E_RNA) where: Base-Base interactions energy: -360.088 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.198 local terms energy: -174.265159 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -475.069144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281438 (E_RNA) where: Base-Base interactions energy: -310.044 where: short stacking energy: -137.673 Base-Backbone interact. energy: 0.211 local terms energy: -165.448704 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -478.818073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081364 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.359 local terms energy: -163.631672 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -374.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.383510 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.942 local terms energy: -139.767922 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -408.849803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.849803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.406992 (E_RNA) where: Base-Base interactions energy: -258.992 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.222 local terms energy: -150.192963 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.616 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -405.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584447 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.217 local terms energy: -137.363719 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -30.687 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -346.379840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.379840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096845 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -88.112 Base-Backbone interact. energy: 1.351 local terms energy: -119.226355 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -15.011 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -333.262830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.262830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.599657 (E_RNA) where: Base-Base interactions energy: -205.437 where: short stacking energy: -90.947 Base-Backbone interact. energy: 0.010 local terms energy: -128.173087 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -309.018032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.018032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272433 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -95.105 Base-Backbone interact. energy: 0.466 local terms energy: -114.103066 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -545.850333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164077 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.192 local terms energy: -170.667303 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -40.461 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -542.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311991 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.181 local terms energy: -174.574717 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -44.779 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -476.804440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029508 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.198 local terms energy: -156.190851 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -35.192 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -469.936483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.936483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389951 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -141.387 Base-Backbone interact. energy: 0.070 local terms energy: -153.886991 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -44.152 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -420.572054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.572054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.598690 (E_RNA) where: Base-Base interactions energy: -270.718 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.432 local terms energy: -149.448184 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.027 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -363.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.406255 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.211 local terms energy: -138.781710 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -399.621805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.657344 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.607 local terms energy: -142.060806 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -31.986 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -324.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980886 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.172 local terms energy: -131.460788 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -322.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898095 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -92.245 Base-Backbone interact. energy: 2.855 local terms energy: -125.567375 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -291.450710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.450710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.529977 (E_RNA) where: Base-Base interactions energy: -181.857 where: short stacking energy: -81.474 Base-Backbone interact. energy: 2.064 local terms energy: -111.736842 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -546.994535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203603 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.235 local terms energy: -174.400199 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -538.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527945 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -154.576 Base-Backbone interact. energy: 0.190 local terms energy: -169.308860 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -467.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469510 (E_RNA) where: Base-Base interactions energy: -302.943 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.945 local terms energy: -164.582248 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -33.861 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -463.595683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.595683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.207415 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.186 local terms energy: -159.681052 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -409.110762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.110762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.837520 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.440 local terms energy: -150.470169 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -394.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504645 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.813 local terms energy: -154.286404 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -344.764848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049851 (E_RNA) where: Base-Base interactions energy: -214.601 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.299 local terms energy: -130.150316 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.124 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -340.986923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.986923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.986923 (E_RNA) where: Base-Base interactions energy: -210.011 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.650 local terms energy: -130.325905 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -345.101128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.511048 (E_RNA) where: Base-Base interactions energy: -231.255 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.155 local terms energy: -114.101007 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -312.328923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.160003 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -86.220 Base-Backbone interact. energy: 1.593 local terms energy: -127.948494 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -542.806684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155095 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -165.917 Base-Backbone interact. energy: -1.430 local terms energy: -178.575422 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -546.157354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362738 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -145.839 Base-Backbone interact. energy: 0.823 local terms energy: -176.214206 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -457.489161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032418 (E_RNA) where: Base-Base interactions energy: -294.445 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.189 local terms energy: -163.398482 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -472.562178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773940 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.745 local terms energy: -157.995668 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -426.838183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.976995 (E_RNA) where: Base-Base interactions energy: -277.076 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.587 local terms energy: -149.314321 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -419.603571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.838558 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.214 local terms energy: -153.737204 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -33.129 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -367.004588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566056 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.195 local terms energy: -138.001584 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -329.185345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.185345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473192 (E_RNA) where: Base-Base interactions energy: -195.728 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.224 local terms energy: -133.521202 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -22.765 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -313.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.995952 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.916 local terms energy: -121.616860 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -321.126018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.126018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.213282 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -83.313 Base-Backbone interact. energy: 1.961 local terms energy: -122.337934 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -557.669784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364210 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -160.235 Base-Backbone interact. energy: -1.768 local terms energy: -164.765788 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -547.923212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316068 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -164.255 Base-Backbone interact. energy: -1.089 local terms energy: -172.680374 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -458.901710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.901710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356722 (E_RNA) where: Base-Base interactions energy: -301.766 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.405 local terms energy: -157.184894 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -37.730 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -471.996941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588627 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.958 local terms energy: -163.920051 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -412.417217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.529700 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.397 local terms energy: -154.781661 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -373.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711018 (E_RNA) where: Base-Base interactions energy: -232.745 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.309 local terms energy: -140.656583 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -30.054 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -382.598249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.598249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.044577 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -105.631 Base-Backbone interact. energy: 0.922 local terms energy: -148.036796 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -328.412374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.412374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780060 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -92.737 Base-Backbone interact. energy: 0.158 local terms energy: -121.805619 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -320.808101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.808101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955133 (E_RNA) where: Base-Base interactions energy: -197.411 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.273 local terms energy: -123.270795 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -293.869924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.101991 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.321 local terms energy: -113.504114 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -561.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668313 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.434 local terms energy: -176.765460 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.547 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -532.327439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919339 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.155 local terms energy: -164.450749 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -488.876342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215319 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.180 local terms energy: -158.975468 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -460.851259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.851259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.493954 (E_RNA) where: Base-Base interactions energy: -304.185 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.901 local terms energy: -156.408016 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -415.878140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.878140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.982805 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.450 local terms energy: -141.112557 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -376.410978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.410978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.607102 (E_RNA) where: Base-Base interactions energy: -238.771 where: short stacking energy: -110.835 Base-Backbone interact. energy: 2.506 local terms energy: -140.342146 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -391.382443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959758 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -116.898 Base-Backbone interact. energy: 0.131 local terms energy: -138.552224 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -340.633982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.633982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.660839 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.714 local terms energy: -115.452165 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.027 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -311.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.544338 (E_RNA) where: Base-Base interactions energy: -181.271 where: short stacking energy: -82.775 Base-Backbone interact. energy: -0.363 local terms energy: -129.910777 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -326.588104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.996172 (E_RNA) where: Base-Base interactions energy: -211.543 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.189 local terms energy: -115.264044 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -538.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329978 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.394 local terms energy: -168.095778 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -535.895161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101721 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.277 local terms energy: -168.478269 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -488.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394317 (E_RNA) where: Base-Base interactions energy: -313.016 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.035 local terms energy: -175.342936 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -471.930464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.930464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178770 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.542 local terms energy: -147.101536 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.567 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -444.687150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.687150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.093308 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -129.963 Base-Backbone interact. energy: 0.217 local terms energy: -143.859214 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -400.663970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.663970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.957005 (E_RNA) where: Base-Base interactions energy: -260.823 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.169 local terms energy: -139.965025 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -357.396800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.809132 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -96.227 Base-Backbone interact. energy: 0.505 local terms energy: -136.153007 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -22.109 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -364.844142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428691 (E_RNA) where: Base-Base interactions energy: -227.831 where: short stacking energy: -104.972 Base-Backbone interact. energy: 1.507 local terms energy: -139.104571 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -346.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.351672 (E_RNA) where: Base-Base interactions energy: -207.302 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.649 local terms energy: -138.400979 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.096 (S_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: 25 Temperature: 1.350000 Total energy: -333.569703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.569703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.612463 (E_RNA) where: Base-Base interactions energy: -212.392 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.427 local terms energy: -120.794311 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.043 (S_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: -555.560555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012284 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -159.929 Base-Backbone interact. energy: -3.346 local terms energy: -171.416220 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -539.764016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779739 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -161.979 Base-Backbone interact. energy: 1.354 local terms energy: -154.873679 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.016 (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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -502.840559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981100 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.353 local terms energy: -163.033359 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.934 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -464.620958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.620958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904782 (E_RNA) where: Base-Base interactions energy: -303.049 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.654 local terms energy: -161.201741 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -443.167501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.167501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.314290 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.336 local terms energy: -160.353160 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -409.517472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.793789 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.772 local terms energy: -146.331581 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -339.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.433364 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.062 local terms energy: -111.717789 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -334.218626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.218626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.318917 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -88.721 Base-Backbone interact. energy: 1.291 local terms energy: -121.083027 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -351.001610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.059739 (E_RNA) where: Base-Base interactions energy: -225.936 where: short stacking energy: -113.646 Base-Backbone interact. energy: 0.324 local terms energy: -125.447178 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.058 (S_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: 26 Temperature: 1.350000 Total energy: -301.034524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.034524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212744 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -89.104 Base-Backbone interact. energy: -1.028 local terms energy: -98.625531 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -565.651528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702069 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -167.914 Base-Backbone interact. energy: -1.031 local terms energy: -181.805317 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -537.378768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230125 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.067 local terms energy: -176.170275 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -517.937654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451109 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.361 local terms energy: -157.009265 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -464.722328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.760800 (E_RNA) where: Base-Base interactions energy: -310.763 where: short stacking energy: -141.128 Base-Backbone interact. energy: 1.298 local terms energy: -155.295078 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.038 (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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -461.633025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.633025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304575 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.329 local terms energy: -146.489639 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -351.559957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.559957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759155 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.529 local terms energy: -137.247820 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -397.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.903199 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -106.967 Base-Backbone interact. energy: -0.167 local terms energy: -145.800386 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -33.283 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -358.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.467124 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.393 local terms energy: -130.484610 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.077 (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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -312.819159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.819159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.021374 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.796 local terms energy: -122.949546 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -294.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.759766 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -85.451 Base-Backbone interact. energy: 0.081 local terms energy: -115.757975 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -550.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958722 (E_RNA) where: Base-Base interactions energy: -375.636 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.393 local terms energy: -174.929988 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -559.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643048 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -166.930 Base-Backbone interact. energy: -2.698 local terms energy: -180.408941 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.662 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -479.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362937 (E_RNA) where: Base-Base interactions energy: -312.540 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.308 local terms energy: -167.515228 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -522.105168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.105168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.234220 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.213 local terms energy: -168.791611 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -460.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.251092 (E_RNA) where: Base-Base interactions energy: -290.218 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.418 local terms energy: -170.615862 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -375.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.053486 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -102.307 Base-Backbone interact. energy: -1.755 local terms energy: -137.171445 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -397.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508845 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.723 local terms energy: -143.373360 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -349.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770832 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -89.313 Base-Backbone interact. energy: 0.390 local terms energy: -132.935279 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -311.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098787 (E_RNA) where: Base-Base interactions energy: -192.510 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.209 local terms energy: -118.379828 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -306.640850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.640850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.640850 (E_RNA) where: Base-Base interactions energy: -185.476 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.731 local terms energy: -120.433634 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -540.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241677 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.831 local terms energy: -180.196298 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -558.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730088 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.449 local terms energy: -176.676595 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -479.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.845608 (E_RNA) where: Base-Base interactions energy: -313.480 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.008 local terms energy: -166.357317 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -505.163067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217493 (E_RNA) where: Base-Base interactions energy: -342.181 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.395 local terms energy: -162.641773 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.054 (S_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: 29 Temperature: 1.100000 Total energy: -465.344178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593059 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.645 local terms energy: -158.927230 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -408.192408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.192408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.322209 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -111.218 Base-Backbone interact. energy: -1.367 local terms energy: -137.588616 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -386.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713893 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.860 local terms energy: -120.404003 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -340.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784332 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -107.153 Base-Backbone interact. energy: 1.223 local terms energy: -134.875817 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -333.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.082466 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -106.385 Base-Backbone interact. energy: -1.275 local terms energy: -125.139247 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -22.922 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: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -301.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538802 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -86.589 Base-Backbone interact. energy: -1.112 local terms energy: -109.350400 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -567.069749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.069749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.277840 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -168.207 Base-Backbone interact. energy: -1.268 local terms energy: -168.007416 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -525.865385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.366395 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.039 local terms energy: -169.681406 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -515.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.324974 (E_RNA) where: Base-Base interactions energy: -345.764 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.759 local terms energy: -168.801667 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -470.424742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.424742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011241 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -141.641 Base-Backbone interact. energy: 1.936 local terms energy: -156.768420 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -39.541 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -474.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607791 (E_RNA) where: Base-Base interactions energy: -315.409 where: short stacking energy: -135.068 Base-Backbone interact. energy: 1.977 local terms energy: -161.175459 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -438.636645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.636645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.159932 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -122.817 Base-Backbone interact. energy: 1.002 local terms energy: -149.990294 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -383.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030493 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -109.080 Base-Backbone interact. energy: 2.809 local terms energy: -133.095943 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -26.330 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -342.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.789525 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -94.155 Base-Backbone interact. energy: 0.156 local terms energy: -124.844001 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -307.133389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.559093 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.795 local terms energy: -115.710968 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -11.271 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -310.824102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.824102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.019460 (E_RNA) where: Base-Base interactions energy: -183.497 where: short stacking energy: -88.250 Base-Backbone interact. energy: -1.420 local terms energy: -126.102771 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -23.188 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -563.088421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310355 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -157.108 Base-Backbone interact. energy: -1.028 local terms energy: -175.230200 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -525.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318217 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.109 local terms energy: -170.705494 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -516.550796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702613 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -154.557 Base-Backbone interact. energy: -1.218 local terms energy: -172.857273 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -489.493685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809485 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.240 local terms energy: -170.104237 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -477.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892427 (E_RNA) where: Base-Base interactions energy: -312.291 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.983 local terms energy: -164.618874 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.048 (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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -445.591613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.591613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652473 (E_RNA) where: Base-Base interactions energy: -287.894 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.136 local terms energy: -157.621819 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -364.539665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741940 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.145 local terms energy: -123.626713 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -356.508453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.508453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.630513 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -101.556 Base-Backbone interact. energy: 0.340 local terms energy: -128.488584 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -331.038864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.038864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.256248 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -91.058 Base-Backbone interact. energy: 0.770 local terms energy: -129.848897 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -295.510217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.510217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.540517 (E_RNA) where: Base-Base interactions energy: -175.633 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.313 local terms energy: -119.594190 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -558.566130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092586 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -168.391 Base-Backbone interact. energy: -1.494 local terms energy: -169.881447 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.634 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -518.133618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.505921 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -143.495 Base-Backbone interact. energy: 0.241 local terms energy: -166.296635 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.365 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -531.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921516 (E_RNA) where: Base-Base interactions energy: -367.546 where: short stacking energy: -157.014 Base-Backbone interact. energy: 3.054 local terms energy: -167.429350 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -497.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173606 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -126.265 Base-Backbone interact. energy: 1.308 local terms energy: -159.860590 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.837 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -444.383785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594391 (E_RNA) where: Base-Base interactions energy: -301.036 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.599 local terms energy: -142.958965 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.987 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -428.505491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.505491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.993001 (E_RNA) where: Base-Base interactions energy: -279.766 where: short stacking energy: -114.839 Base-Backbone interact. energy: -0.207 local terms energy: -149.019717 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -373.887792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.887792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.947314 (E_RNA) where: Base-Base interactions energy: -232.983 where: short stacking energy: -104.237 Base-Backbone interact. energy: 0.534 local terms energy: -141.498262 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -352.163395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.254624 (E_RNA) where: Base-Base interactions energy: -231.232 where: short stacking energy: -108.290 Base-Backbone interact. energy: -1.016 local terms energy: -120.005691 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -333.202022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.202022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336049 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.414 local terms energy: -129.556683 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -340.742432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.742432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991329 (E_RNA) where: Base-Base interactions energy: -208.905 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.153 local terms energy: -131.933588 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -558.893614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260425 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.291 local terms energy: -170.096188 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -542.259504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463312 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.568 local terms energy: -173.346364 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -491.514624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702783 (E_RNA) where: Base-Base interactions energy: -325.977 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.223 local terms energy: -165.502707 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.082 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -494.697884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.697884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019024 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -125.971 Base-Backbone interact. energy: 0.644 local terms energy: -164.301454 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -465.559688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038938 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.695 local terms energy: -154.922705 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -462.298067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.298067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861399 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.762 local terms energy: -158.269438 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.769 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -390.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.103354 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -105.363 Base-Backbone interact. energy: 0.941 local terms energy: -129.809839 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -22.869 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -362.243997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.243997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.598993 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -104.575 Base-Backbone interact. energy: -1.222 local terms energy: -132.633990 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -324.297603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.297603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.577878 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.197 local terms energy: -132.646063 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -329.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.045869 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.068 local terms energy: -118.454570 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -23.555 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -549.171443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483422 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.104 local terms energy: -186.566169 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -551.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985303 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.427 local terms energy: -164.193915 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -527.454486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.454486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089151 (E_RNA) where: Base-Base interactions energy: -354.466 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.226 local terms energy: -173.397186 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -483.346753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935999 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.570 local terms energy: -163.781674 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -464.293132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452813 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -131.574 Base-Backbone interact. energy: 1.028 local terms energy: -152.566995 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -445.436796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.887372 (E_RNA) where: Base-Base interactions energy: -295.084 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.585 local terms energy: -150.218123 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -31.728 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -406.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965575 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.023 local terms energy: -146.725713 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -407.544664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.653939 (E_RNA) where: Base-Base interactions energy: -265.622 where: short stacking energy: -114.818 Base-Backbone interact. energy: -1.047 local terms energy: -140.985369 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -323.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526181 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.222 local terms energy: -115.062632 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -317.135150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.135150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.497770 (E_RNA) where: Base-Base interactions energy: -205.189 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.297 local terms energy: -112.012132 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -551.791258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880541 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -148.265 Base-Backbone interact. energy: 0.361 local terms energy: -173.600812 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.089 (S_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: 35 Temperature: 0.950000 Total energy: -554.127809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767306 (E_RNA) where: Base-Base interactions energy: -374.384 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.491 local terms energy: -179.892100 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -523.588109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803940 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.171 local terms energy: -163.291177 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -46.485 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -506.110904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885248 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.486 local terms energy: -159.235505 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.020 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -465.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.586868 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -141.958 Base-Backbone interact. energy: -1.388 local terms energy: -148.212608 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -46.689 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -437.381916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.908886 (E_RNA) where: Base-Base interactions energy: -288.277 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.270 local terms energy: -149.361830 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -32.641 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -404.953474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.953474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.449978 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.239 local terms energy: -145.323840 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -30.248 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -391.411811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.202398 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -109.202 Base-Backbone interact. energy: 0.301 local terms energy: -123.314485 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -31.421 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -310.605471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.981833 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.251 local terms energy: -129.722548 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -21.663 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -314.006800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.155676 (E_RNA) where: Base-Base interactions energy: -203.052 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.224 local terms energy: -110.879945 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -20.339 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -575.951317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011054 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -171.847 Base-Backbone interact. energy: -3.022 local terms energy: -178.473179 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.060 (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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -536.167584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.167584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662679 (E_RNA) where: Base-Base interactions energy: -363.523 where: short stacking energy: -160.336 Base-Backbone interact. energy: -1.420 local terms energy: -171.718827 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -517.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211267 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -154.858 Base-Backbone interact. energy: -1.732 local terms energy: -157.723702 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847294 (E_RNA) where: Base-Base interactions energy: -351.309 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.666 local terms energy: -168.872471 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -466.474871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511822 (E_RNA) where: Base-Base interactions energy: -308.183 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.526 local terms energy: -157.803072 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -455.234520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.234520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.781072 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -126.183 Base-Backbone interact. energy: -1.287 local terms energy: -156.002378 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -373.376391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708164 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -102.676 Base-Backbone interact. energy: 1.000 local terms energy: -130.052796 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -353.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.935668 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.033 local terms energy: -150.065496 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.048 (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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -327.237966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.237966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.593549 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.720 local terms energy: -123.370607 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -18.647 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -299.479242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546956 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -90.083 Base-Backbone interact. energy: -0.594 local terms energy: -113.601610 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -560.418241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763300 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.380 local terms energy: -175.817053 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -548.500629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895560 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.183 local terms energy: -161.379030 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -523.226502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.226502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333787 (E_RNA) where: Base-Base interactions energy: -347.026 where: short stacking energy: -145.663 Base-Backbone interact. energy: 0.841 local terms energy: -177.148422 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -516.129659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408080 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.672 local terms energy: -162.311034 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -471.042834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.423306 (E_RNA) where: Base-Base interactions energy: -327.640 where: short stacking energy: -144.398 Base-Backbone interact. energy: -1.019 local terms energy: -142.764766 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.340 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -452.108950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.108950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261220 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -143.285 Base-Backbone interact. energy: 2.914 local terms energy: -150.801156 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -369.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.167900 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.220 local terms energy: -124.859533 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -381.828369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.828369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.223312 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -116.529 Base-Backbone interact. energy: 1.727 local terms energy: -137.504187 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -307.528644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.528644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.638023 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.157 local terms energy: -114.423115 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -305.305566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.305566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.389072 (E_RNA) where: Base-Base interactions energy: -186.739 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.352 local terms energy: -118.297922 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -12.119 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: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -544.933041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113713 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.310 local terms energy: -169.631392 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.360 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: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -559.326398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040730 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.480 local terms energy: -169.911785 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -543.762862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228330 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.467 local terms energy: -182.788040 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -488.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.171525 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -142.501 Base-Backbone interact. energy: 3.817 local terms energy: -159.757842 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -451.097447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.899384 (E_RNA) where: Base-Base interactions energy: -306.536 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.356 local terms energy: -145.720117 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -36.745 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -436.162248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.775792 (E_RNA) where: Base-Base interactions energy: -295.280 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.072 local terms energy: -141.423399 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -378.710285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.790348 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -114.597 Base-Backbone interact. energy: -1.080 local terms energy: -132.911140 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -386.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.519589 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.506 local terms energy: -139.675581 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -329.356553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.356553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.395430 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.484 local terms energy: -123.906459 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -328.210379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390651 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.382 local terms energy: -114.514162 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -540.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.988585 (E_RNA) where: Base-Base interactions energy: -362.804 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.123 local terms energy: -178.061519 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -52.082 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -546.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430397 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.802 local terms energy: -182.330019 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.028325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407213 (E_RNA) where: Base-Base interactions energy: -381.368 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.949 local terms energy: -167.090827 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -468.767670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.116472 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -141.368 Base-Backbone interact. energy: -1.095 local terms energy: -148.213047 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -35.614 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -495.107309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.033796 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -142.823 Base-Backbone interact. energy: 0.279 local terms energy: -167.365667 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -420.294381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.294381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404715 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -118.392 Base-Backbone interact. energy: -1.346 local terms energy: -144.350927 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -397.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.712606 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -110.559 Base-Backbone interact. energy: 1.821 local terms energy: -148.726364 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -348.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.396513 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.351 local terms energy: -118.388551 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -328.364586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.858936 (E_RNA) where: Base-Base interactions energy: -209.390 where: short stacking energy: -89.807 Base-Backbone interact. energy: -1.246 local terms energy: -118.223092 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -324.455343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.455343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.807102 (E_RNA) where: Base-Base interactions energy: -198.505 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.232 local terms energy: -126.070028 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -542.558940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954620 (E_RNA) where: Base-Base interactions energy: -363.570 where: short stacking energy: -157.613 Base-Backbone interact. energy: 0.101 local terms energy: -179.485211 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -540.520860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.818386 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.551 local terms energy: -175.677040 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -532.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939802 (E_RNA) where: Base-Base interactions energy: -361.057 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.429 local terms energy: -171.453772 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -473.769058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.769058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.226557 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.127 local terms energy: -170.197733 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -44.849 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -496.437243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657896 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.633 local terms energy: -143.184268 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -43.000 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -392.318978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729037 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.253 local terms energy: -130.461504 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -24.260 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -404.701567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.701567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.811773 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.307 local terms energy: -139.159126 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -424.828266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.012402 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -130.225 Base-Backbone interact. energy: -1.564 local terms energy: -140.701594 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -311.372589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519132 (E_RNA) where: Base-Base interactions energy: -190.909 where: short stacking energy: -88.166 Base-Backbone interact. energy: -1.203 local terms energy: -119.406992 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -322.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997391 (E_RNA) where: Base-Base interactions energy: -189.358 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.577 local terms energy: -133.061999 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -14.934 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -550.484017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540192 (E_RNA) where: Base-Base interactions energy: -375.155 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.285 local terms energy: -175.099532 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -550.045256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496516 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.427 local terms energy: -171.971009 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -49.095 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -516.863278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506969 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.055 local terms energy: -159.372058 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -46.492 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -488.366981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.421496 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.924 local terms energy: -161.501714 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -466.356372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.356372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.506840 (E_RNA) where: Base-Base interactions energy: -303.384 where: short stacking energy: -141.945 Base-Backbone interact. energy: -1.005 local terms energy: -162.117198 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -383.209276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.374596 (E_RNA) where: Base-Base interactions energy: -247.796 where: short stacking energy: -120.722 Base-Backbone interact. energy: 4.158 local terms energy: -139.736906 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.165 (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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -356.069585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.069585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.228954 (E_RNA) where: Base-Base interactions energy: -231.861 where: short stacking energy: -101.114 Base-Backbone interact. energy: -1.102 local terms energy: -123.265402 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -386.724129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.724129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.780673 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.794 local terms energy: -139.574914 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.057 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -315.232801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.326177 (E_RNA) where: Base-Base interactions energy: -204.045 where: short stacking energy: -94.369 Base-Backbone interact. energy: 0.902 local terms energy: -112.183011 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -289.237376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.237376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.628533 (E_RNA) where: Base-Base interactions energy: -169.830 where: short stacking energy: -78.726 Base-Backbone interact. energy: -1.010 local terms energy: -118.788990 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -12.061 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -557.164506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227546 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.039 local terms energy: -168.265785 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -543.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427687 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -160.351 Base-Backbone interact. energy: 0.110 local terms energy: -165.541517 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -472.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.176271 (E_RNA) where: Base-Base interactions energy: -314.939 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.195 local terms energy: -158.041957 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -507.135054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607457 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.777 local terms energy: -155.715925 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.014 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -478.540218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.286261 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -139.882 Base-Backbone interact. energy: -1.550 local terms energy: -176.133099 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -40.582 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -365.302331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.302331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430268 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -105.252 Base-Backbone interact. energy: 0.919 local terms energy: -134.394497 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -369.768640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.768640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146863 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.049 local terms energy: -142.808124 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -368.581264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.581264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745495 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -114.857 Base-Backbone interact. energy: 0.579 local terms energy: -110.280223 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -314.998589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.025239 (E_RNA) where: Base-Base interactions energy: -197.735 where: short stacking energy: -91.640 Base-Backbone interact. energy: -1.308 local terms energy: -115.982938 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -312.964657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.964657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.030368 (E_RNA) where: Base-Base interactions energy: -195.416 where: short stacking energy: -90.472 Base-Backbone interact. energy: -1.036 local terms energy: -116.578396 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -24.284 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -571.912754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068585 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.350 local terms energy: -184.416860 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -535.180198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285399 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.093 local terms energy: -163.709145 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -460.146409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.269813 (E_RNA) where: Base-Base interactions energy: -290.984 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.079 local terms energy: -169.206805 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -510.481873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.481873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.646888 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.102 local terms energy: -164.666227 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.165 (S_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: -446.568979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.613617 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.846 local terms energy: -164.694548 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -376.290429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.647274 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.142 local terms energy: -142.896001 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -26.161 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -355.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673603 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.220 local terms energy: -135.621507 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -338.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.292547 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.978 local terms energy: -138.496990 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -24.041 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -318.764812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.817109 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.613 local terms energy: -123.763903 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -316.618382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397358 (E_RNA) where: Base-Base interactions energy: -195.044 where: short stacking energy: -90.840 Base-Backbone interact. energy: -1.295 local terms energy: -121.058503 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.266 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -562.747630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985358 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.678 local terms energy: -177.123849 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -540.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363339 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -145.565 Base-Backbone interact. energy: 0.319 local terms energy: -155.340158 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -522.192686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.192686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524664 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -157.044 Base-Backbone interact. energy: -1.263 local terms energy: -163.818436 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -454.312371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.312371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658519 (E_RNA) where: Base-Base interactions energy: -293.449 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.348 local terms energy: -160.861172 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -472.235250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.329954 (E_RNA) where: Base-Base interactions energy: -322.741 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.308 local terms energy: -149.280432 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.280 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -388.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094172 (E_RNA) where: Base-Base interactions energy: -247.072 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.233 local terms energy: -141.789963 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -353.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070131 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.413 local terms energy: -122.880687 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -333.849181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.077940 (E_RNA) where: Base-Base interactions energy: -215.806 where: short stacking energy: -98.381 Base-Backbone interact. energy: 1.107 local terms energy: -119.378346 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -336.089434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.089434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.541916 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -88.795 Base-Backbone interact. energy: 1.420 local terms energy: -134.791063 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -27.536 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: 44 Temperature: 1.350000 Total energy: -316.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.558390 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.397 local terms energy: -99.567315 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -566.633236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.890218 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -161.255 Base-Backbone interact. energy: -1.484 local terms energy: -178.133133 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -538.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.118150 (E_RNA) where: Base-Base interactions energy: -359.872 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.732 local terms energy: -178.514485 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -536.982312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035953 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -156.632 Base-Backbone interact. energy: 7.721 local terms energy: -167.784041 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.054 (S_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: -485.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540163 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.413 local terms energy: -151.722828 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -466.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.221530 (E_RNA) where: Base-Base interactions energy: -297.383 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.809 local terms energy: -168.029799 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -408.603612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.201409 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.869 local terms energy: -144.157682 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -355.516009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.516009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.630414 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.403 local terms energy: -119.464144 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -342.569811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.206780 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.251 local terms energy: -124.514052 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -17.671 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -306.954383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.954383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.210349 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.169 local terms energy: -109.184631 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -313.096026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.096026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.290281 (E_RNA) where: Base-Base interactions energy: -194.442 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.370 local terms energy: -118.477409 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -542.291827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756115 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -165.695 Base-Backbone interact. energy: -1.385 local terms energy: -176.954227 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -47.768 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -555.308607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.308607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378093 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.487 local terms energy: -172.040432 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -536.575200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.575200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.008361 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.418 local terms energy: -173.388391 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -42.745 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -491.152982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657945 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.487 local terms energy: -157.343831 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -466.563094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.563094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290527 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -151.412 Base-Backbone interact. energy: 0.276 local terms energy: -153.533554 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -422.616847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671316 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.480 local terms energy: -146.409212 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -371.686630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.686630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718314 (E_RNA) where: Base-Base interactions energy: -241.537 where: short stacking energy: -111.509 Base-Backbone interact. energy: 0.481 local terms energy: -130.662553 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -338.582234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.582234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.650344 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -96.790 Base-Backbone interact. energy: -1.159 local terms energy: -131.145918 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -335.288154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.288154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.425272 (E_RNA) where: Base-Base interactions energy: -207.088 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.354 local terms energy: -127.983712 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -315.783454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.783454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.871449 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.058 local terms energy: -121.553852 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -551.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.306067 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.527 local terms energy: -172.408772 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -547.516369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624691 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.126 local terms energy: -155.264945 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.042851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058206 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.704 local terms energy: -170.436247 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -510.208014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709977 (E_RNA) where: Base-Base interactions energy: -350.310 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.202 local terms energy: -160.197733 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -427.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.139488 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.393 local terms energy: -130.157590 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -30.802 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -418.344444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.344444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.664264 (E_RNA) where: Base-Base interactions energy: -287.637 where: short stacking energy: -130.021 Base-Backbone interact. energy: 0.722 local terms energy: -131.748446 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -391.664959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870828 (E_RNA) where: Base-Base interactions energy: -262.115 where: short stacking energy: -120.229 Base-Backbone interact. energy: 1.051 local terms energy: -130.807195 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -27.075 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -332.255124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.255124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360387 (E_RNA) where: Base-Base interactions energy: -216.067 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.452 local terms energy: -115.841739 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -338.873669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.873669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410412 (E_RNA) where: Base-Base interactions energy: -213.691 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.781 local terms energy: -124.939090 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -295.590221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.590221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.633793 (E_RNA) where: Base-Base interactions energy: -179.498 where: short stacking energy: -70.287 Base-Backbone interact. energy: 0.316 local terms energy: -116.451436 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -558.935546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245230 (E_RNA) where: Base-Base interactions energy: -379.009 where: short stacking energy: -164.300 Base-Backbone interact. energy: -1.101 local terms energy: -179.135257 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -535.449854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645766 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.327 local terms energy: -166.663094 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -530.611715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.999641 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.897 local terms energy: -168.005498 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.366 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -514.413244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.543976 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -158.103 Base-Backbone interact. energy: 0.113 local terms energy: -165.418233 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -453.565639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047452 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -138.923 Base-Backbone interact. energy: 1.276 local terms energy: -144.590808 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -446.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.311887 (E_RNA) where: Base-Base interactions energy: -296.826 where: short stacking energy: -118.608 Base-Backbone interact. energy: -1.162 local terms energy: -149.323459 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -372.940594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.940594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971748 (E_RNA) where: Base-Base interactions energy: -235.588 where: short stacking energy: -102.984 Base-Backbone interact. energy: 1.677 local terms energy: -139.061048 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.031 (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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -366.072974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.072974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.415870 (E_RNA) where: Base-Base interactions energy: -235.267 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.521 local terms energy: -130.628016 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -333.632854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.632854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.743759 (E_RNA) where: Base-Base interactions energy: -204.758 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.684 local terms energy: -128.301782 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -305.253567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.310030 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.060 local terms energy: -111.506751 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -558.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440234 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -158.855 Base-Backbone interact. energy: 0.750 local terms energy: -175.305609 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.089 (S_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: 49 Temperature: 0.950000 Total energy: -544.629351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.629351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.876399 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -159.464 Base-Backbone interact. energy: -1.218 local terms energy: -177.382743 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -515.454551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.454551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679398 (E_RNA) where: Base-Base interactions energy: -340.050 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.450 local terms energy: -175.179520 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -44.903 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -525.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544811 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.831 local terms energy: -169.853318 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -479.730388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.730388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.134269 (E_RNA) where: Base-Base interactions energy: -336.788 where: short stacking energy: -145.814 Base-Backbone interact. energy: -1.608 local terms energy: -141.737457 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -438.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769113 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.166 local terms energy: -152.688150 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.058 (S_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: 49 Temperature: 1.200000 Total energy: -374.631087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.725761 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.569 local terms energy: -141.137584 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -23.893 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -359.239381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.239381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585203 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.402 local terms energy: -128.607805 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -355.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.100170 (E_RNA) where: Base-Base interactions energy: -224.153 where: short stacking energy: -99.263 Base-Backbone interact. energy: 0.488 local terms energy: -132.434903 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -302.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.590997 (E_RNA) where: Base-Base interactions energy: -185.640 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.749 local terms energy: -116.201784 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.239 (S_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: 50 Temperature: 0.900000 Total energy: -570.070428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313846 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.763 local terms energy: -192.474570 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -550.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719411 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.286 local terms energy: -165.680739 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.115 (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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -509.757374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.757374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431881 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.613 local terms energy: -168.482148 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -501.719857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432983 (E_RNA) where: Base-Base interactions energy: -355.532 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.150 local terms energy: -146.750839 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -43.128 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -449.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115604 (E_RNA) where: Base-Base interactions energy: -299.932 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.117 local terms energy: -150.066357 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -419.798775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.798775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.789913 (E_RNA) where: Base-Base interactions energy: -277.505 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.596 local terms energy: -142.688410 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -34.939 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -373.064867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.064867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.349247 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.691 local terms energy: -128.778183 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.712 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -362.266776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.266776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474554 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.719 local terms energy: -128.837166 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -335.465580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.465580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.915086 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.616 local terms energy: -139.887474 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -336.648810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.298947 (E_RNA) where: Base-Base interactions energy: -207.750 where: short stacking energy: -103.571 Base-Backbone interact. energy: -1.668 local terms energy: -127.880828 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -569.109673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669637 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -156.118 Base-Backbone interact. energy: -1.965 local terms energy: -184.816027 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -50.621 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -541.234898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840479 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -159.221 Base-Backbone interact. energy: -1.036 local terms energy: -158.848931 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -528.154123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.154123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556424 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.506 local terms energy: -165.846824 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.178 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -496.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271814 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.820 local terms energy: -143.354422 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -429.895682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.895682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210639 (E_RNA) where: Base-Base interactions energy: -289.234 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.182 local terms energy: -140.794924 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -421.448690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.448690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794908 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.367 local terms energy: -143.776326 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -388.462833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.760602 (E_RNA) where: Base-Base interactions energy: -247.136 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.748 local terms energy: -140.876409 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -356.509080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185746 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -98.695 Base-Backbone interact. energy: 1.233 local terms energy: -142.074803 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -369.840637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277994 (E_RNA) where: Base-Base interactions energy: -243.569 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.520 local terms energy: -126.188439 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -301.868728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.868728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.939684 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -82.766 Base-Backbone interact. energy: 0.687 local terms energy: -118.992502 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -12.200 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -578.297911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165629 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.589 local terms energy: -177.245324 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -549.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826134 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.637 local terms energy: -182.638517 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -517.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865633 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -144.402 Base-Backbone interact. energy: -1.852 local terms energy: -161.720870 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -498.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495573 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.338 local terms energy: -164.339524 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.012 (S_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: 52 Temperature: 1.100000 Total energy: -427.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.223014 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.399 local terms energy: -152.690299 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -424.665704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.709515 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.266 local terms energy: -143.926177 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -362.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717546 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.545 local terms energy: -128.887595 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.029 (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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -333.526886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.599752 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.388 local terms energy: -133.270149 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -26.175 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -311.997611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.997611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.048181 (E_RNA) where: Base-Base interactions energy: -181.308 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.309 local terms energy: -130.431110 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -309.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.712918 (E_RNA) where: Base-Base interactions energy: -206.348 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.981 local terms energy: -102.384276 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: 2.928 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.202 (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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -569.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967516 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.872 local terms energy: -172.655424 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -542.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834182 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -161.678 Base-Backbone interact. energy: 1.240 local terms energy: -179.051330 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -525.723692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.723692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.791794 (E_RNA) where: Base-Base interactions energy: -350.346 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.123 local terms energy: -175.322787 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -491.664666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954690 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.633 local terms energy: -157.333186 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -440.482036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.482036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739806 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -120.205 Base-Backbone interact. energy: -1.083 local terms energy: -158.337053 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -420.618783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.618783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.969664 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -127.373 Base-Backbone interact. energy: -0.007 local terms energy: -145.445462 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -355.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.146516 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.633 local terms energy: -120.760958 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -24.114 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -332.159574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.159574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880695 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.863 local terms energy: -118.331001 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -347.062415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.062415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097587 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.441 local terms energy: -125.059694 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.035 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -340.209333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.475489 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.579 local terms energy: -144.146222 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -23.259 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -570.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365814 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -163.894 Base-Backbone interact. energy: -3.196 local terms energy: -183.311365 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -539.068558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175740 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -155.345 Base-Backbone interact. energy: -1.195 local terms energy: -172.544258 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -496.459758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.459758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099616 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.377 local terms energy: -155.874834 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -521.053833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076451 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -150.131 Base-Backbone interact. energy: 0.833 local terms energy: -159.653629 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -462.346555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742587 (E_RNA) where: Base-Base interactions energy: -319.091 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.068 local terms energy: -143.583380 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -418.421857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.421857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.767321 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.229 local terms energy: -134.472163 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -352.505512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.505512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.148694 (E_RNA) where: Base-Base interactions energy: -217.549 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.929 local terms energy: -134.670716 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -19.302 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -361.705886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.790861 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.386 local terms energy: -142.473563 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -332.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.685575 (E_RNA) where: Base-Base interactions energy: -218.899 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.636 local terms energy: -113.150559 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -296.630847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.630847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.878716 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -71.883 Base-Backbone interact. energy: -0.648 local terms energy: -103.010321 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.916 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -572.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388787 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.529 local terms energy: -188.813163 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -554.224421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376208 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.214 local terms energy: -170.689321 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -472.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.665516 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -147.425 Base-Backbone interact. energy: -1.445 local terms energy: -148.842851 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -529.283665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.283665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752835 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -163.811 Base-Backbone interact. energy: 0.148 local terms energy: -168.944585 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.920 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -447.244183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.244183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.611179 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.543 local terms energy: -157.515703 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -433.073112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.073112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124374 (E_RNA) where: Base-Base interactions energy: -289.340 where: short stacking energy: -129.450 Base-Backbone interact. energy: -1.028 local terms energy: -142.756707 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.051 (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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -347.011392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066590 (E_RNA) where: Base-Base interactions energy: -220.346 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.915 local terms energy: -125.806078 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -343.524454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.524454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.597030 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.201 local terms energy: -135.447131 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.061 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -320.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157459 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -94.373 Base-Backbone interact. energy: -1.013 local terms energy: -119.954630 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -298.805808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.805808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.813751 (E_RNA) where: Base-Base interactions energy: -180.466 where: short stacking energy: -80.115 Base-Backbone interact. energy: 1.529 local terms energy: -119.876681 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -577.530254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902230 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -168.523 Base-Backbone interact. energy: -2.028 local terms energy: -177.449261 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -560.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986894 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -157.558 Base-Backbone interact. energy: 0.516 local terms energy: -171.986486 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.886 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -539.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032221 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.281 local terms energy: -154.347114 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -477.987091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090723 (E_RNA) where: Base-Base interactions energy: -322.423 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.166 local terms energy: -155.501513 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -454.141709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.141709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.395447 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.403 local terms energy: -139.758922 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -422.427133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.427133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.697100 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.237 local terms energy: -149.240181 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -339.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.983930 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.907 local terms energy: -132.745516 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -329.867612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177681 (E_RNA) where: Base-Base interactions energy: -202.494 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.178 local terms energy: -127.506250 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -306.000854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.000854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.363583 (E_RNA) where: Base-Base interactions energy: -176.699 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.309 local terms energy: -129.354852 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -302.320656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.320656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569680 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -94.616 Base-Backbone interact. energy: 1.027 local terms energy: -115.105245 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -570.026198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117885 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.913 local terms energy: -178.616037 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -544.150261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625290 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.236 local terms energy: -175.683842 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -518.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911137 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.093 local terms energy: -159.800765 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -37.411 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -483.652637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.652637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.816186 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.074 local terms energy: -168.646401 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -462.142889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.142889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.914139 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -132.974 Base-Backbone interact. energy: -1.078 local terms energy: -163.171036 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -430.427534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.427534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684669 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.649 local terms energy: -151.533772 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -340.803984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.803984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.007517 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.334 local terms energy: -132.669553 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -326.768949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990065 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -92.729 Base-Backbone interact. energy: 5.082 local terms energy: -125.661508 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -13.315 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -329.306819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.306819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.334458 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.282 local terms energy: -119.175427 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -302.903299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.903299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.087468 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -78.354 Base-Backbone interact. energy: -1.256 local terms energy: -125.062913 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -562.418866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492280 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.827 local terms energy: -191.007268 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -52.505 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -556.510008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413738 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.229 local terms energy: -181.217512 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -508.172533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.172533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.366748 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.173 local terms energy: -158.335914 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -518.069533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224683 (E_RNA) where: Base-Base interactions energy: -344.289 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.149 local terms energy: -173.786012 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -451.200110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.353329 (E_RNA) where: Base-Base interactions energy: -306.275 where: short stacking energy: -133.294 Base-Backbone interact. energy: 3.307 local terms energy: -148.385257 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -441.246888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.246888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.506070 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.166 local terms energy: -147.289328 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -359.836570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.953177 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.861 local terms energy: -126.235062 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -333.838262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.838262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892051 (E_RNA) where: Base-Base interactions energy: -199.805 where: short stacking energy: -95.976 Base-Backbone interact. energy: -0.238 local terms energy: -133.849345 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.054 (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: 58 Temperature: 1.300000 Total energy: -312.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.838738 (E_RNA) where: Base-Base interactions energy: -200.886 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.630 local terms energy: -111.322558 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -21.147 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -316.061772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.061772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091404 (E_RNA) where: Base-Base interactions energy: -179.040 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.362 local terms energy: -136.689361 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -559.746701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361120 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -165.713 Base-Backbone interact. energy: -1.620 local terms energy: -180.817621 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -548.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.590412 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -149.050 Base-Backbone interact. energy: 0.259 local terms energy: -168.975083 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -528.907764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273717 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -149.350 Base-Backbone interact. energy: -2.396 local terms energy: -170.772651 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -475.595180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.857406 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.976 local terms energy: -162.750950 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -502.719194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878855 (E_RNA) where: Base-Base interactions energy: -344.469 where: short stacking energy: -149.293 Base-Backbone interact. energy: 0.205 local terms energy: -158.614100 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -437.076999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.076999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.184131 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -127.849 Base-Backbone interact. energy: -0.077 local terms energy: -149.172475 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -322.558435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.558435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.616873 (E_RNA) where: Base-Base interactions energy: -193.934 where: short stacking energy: -88.428 Base-Backbone interact. energy: 0.060 local terms energy: -128.743274 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.058 (S_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: 59 Temperature: 1.250000 Total energy: -338.400639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.400639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.642067 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -100.738 Base-Backbone interact. energy: -1.059 local terms energy: -129.270274 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -328.180197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.180197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.261824 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -112.979 Base-Backbone interact. energy: 3.234 local terms energy: -116.998964 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.082 (S_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: 59 Temperature: 1.350000 Total energy: -295.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.128528 (E_RNA) where: Base-Base interactions energy: -184.402 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.682 local terms energy: -111.045055 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -552.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886476 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -159.910 Base-Backbone interact. energy: 0.323 local terms energy: -163.028299 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -553.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379773 (E_RNA) where: Base-Base interactions energy: -375.981 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.990 local terms energy: -176.408684 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -532.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795083 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -157.880 Base-Backbone interact. energy: 0.991 local terms energy: -170.005349 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -479.276297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351790 (E_RNA) where: Base-Base interactions energy: -303.675 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.754 local terms energy: -174.922834 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.075 (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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -460.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.077760 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -142.545 Base-Backbone interact. energy: -1.108 local terms energy: -149.851786 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.202 (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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -430.677813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.136417 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -128.218 Base-Backbone interact. energy: -1.176 local terms energy: -148.813196 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -340.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.929182 (E_RNA) where: Base-Base interactions energy: -211.299 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.346 local terms energy: -129.283915 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -360.489030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536318 (E_RNA) where: Base-Base interactions energy: -239.045 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.249 local terms energy: -121.242347 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.047 (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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -325.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189313 (E_RNA) where: Base-Base interactions energy: -202.942 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.512 local terms energy: -121.734953 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -312.247029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.247029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474832 (E_RNA) where: Base-Base interactions energy: -188.119 where: short stacking energy: -88.049 Base-Backbone interact. energy: 0.172 local terms energy: -124.528309 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -563.115735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464951 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.594 local terms energy: -162.898204 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -42.572 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -558.439889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466180 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -151.990 Base-Backbone interact. energy: -1.215 local terms energy: -175.077464 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.026 (S_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: 61 Temperature: 1.000000 Total energy: -511.516375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901697 (E_RNA) where: Base-Base interactions energy: -346.509 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.346 local terms energy: -165.046441 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -452.611308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.611308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.682618 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -135.861 Base-Backbone interact. energy: 0.199 local terms energy: -144.605871 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.933 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -469.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541814 (E_RNA) where: Base-Base interactions energy: -309.351 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.680 local terms energy: -159.510995 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -459.981314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.981314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.746236 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.211 local terms energy: -148.347620 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -337.648233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.753497 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.301 local terms energy: -140.709459 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -339.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901490 (E_RNA) where: Base-Base interactions energy: -220.584 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.160 local terms energy: -119.157434 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -346.753234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.596526 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.517 local terms energy: -128.922433 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -288.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.836002 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -78.155 Base-Backbone interact. energy: 0.035 local terms energy: -115.964746 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -547.908680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236069 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.478 local terms energy: -166.795158 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -538.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417472 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.909 local terms energy: -161.178145 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.346 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -502.389421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479741 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.932 local terms energy: -163.606544 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -460.108053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.108053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.161876 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.131 local terms energy: -159.835273 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -420.694074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923426 (E_RNA) where: Base-Base interactions energy: -290.603 where: short stacking energy: -120.459 Base-Backbone interact. energy: 0.535 local terms energy: -130.856205 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -437.955673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.955673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.378647 (E_RNA) where: Base-Base interactions energy: -297.480 where: short stacking energy: -126.470 Base-Backbone interact. energy: 0.101 local terms energy: -140.999009 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -354.589428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.726898 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.179 local terms energy: -138.085974 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -323.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082784 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.336 local terms energy: -113.893058 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -354.769675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.986183 (E_RNA) where: Base-Base interactions energy: -217.354 where: short stacking energy: -110.914 Base-Backbone interact. energy: 0.359 local terms energy: -137.991231 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -314.189647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.303616 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.456 local terms energy: -121.776366 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -550.996815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309460 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.144 local terms energy: -180.654968 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -545.156768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637228 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.607 local terms energy: -168.164557 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -528.053669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.053669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616933 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.119 local terms energy: -173.110031 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.522 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -476.576703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689492 (E_RNA) where: Base-Base interactions energy: -318.803 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.139 local terms energy: -157.748229 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -442.268081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.268081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597956 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.163 local terms energy: -161.427869 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -480.458881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966716 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -145.380 Base-Backbone interact. energy: 0.089 local terms energy: -160.034798 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -370.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.955514 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -103.683 Base-Backbone interact. energy: -1.093 local terms energy: -147.093889 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -357.329156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.329156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.338504 (E_RNA) where: Base-Base interactions energy: -220.874 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.108 local terms energy: -136.356512 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -320.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866978 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.523 local terms energy: -131.436441 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -16.691 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -290.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.775513 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -89.948 Base-Backbone interact. energy: -1.536 local terms energy: -100.256699 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -556.808166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817670 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.351 local terms energy: -176.722742 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.010 (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: 64 Temperature: 0.950000 Total energy: -531.595818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460089 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -147.212 Base-Backbone interact. energy: 0.944 local terms energy: -165.237594 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -529.946617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.418265 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.646 local terms energy: -175.045400 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -471.938786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.983695 (E_RNA) where: Base-Base interactions energy: -316.090 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.078 local terms energy: -155.815557 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.045 (S_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: 64 Temperature: 1.100000 Total energy: -449.826826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.683010 (E_RNA) where: Base-Base interactions energy: -296.981 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.545 local terms energy: -153.157047 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -421.908027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.908027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.919901 (E_RNA) where: Base-Base interactions energy: -283.635 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.115 local terms energy: -138.169433 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -377.402183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600571 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.985 local terms energy: -128.901663 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -346.005118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.107608 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.953 local terms energy: -120.888745 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -19.834 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -302.225300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.225300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403728 (E_RNA) where: Base-Base interactions energy: -178.641 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.225 local terms energy: -123.538087 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -314.249749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.249749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.541280 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.631 local terms energy: -115.026582 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -558.762599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248825 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -150.686 Base-Backbone interact. energy: -1.028 local terms energy: -167.019593 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -543.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294521 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.969 local terms energy: -160.840436 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.414 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -529.310396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396459 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.006 local terms energy: -163.511294 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -453.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043675 (E_RNA) where: Base-Base interactions energy: -303.149 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.591 local terms energy: -150.303855 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -458.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056971 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.098 local terms energy: -160.495569 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -41.088 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -409.607199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.607199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.229700 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.840 local terms energy: -146.680625 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -408.774324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.774324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.590377 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.218 local terms energy: -138.426294 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -336.348966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.478642 (E_RNA) where: Base-Base interactions energy: -206.353 where: short stacking energy: -94.874 Base-Backbone interact. energy: 3.411 local terms energy: -133.536147 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -360.739288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.739288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993454 (E_RNA) where: Base-Base interactions energy: -211.738 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.455 local terms energy: -148.800110 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.254 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -294.656957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.656957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.152477 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -79.558 Base-Backbone interact. energy: -1.011 local terms energy: -100.142153 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -551.167695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312478 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.324 local terms energy: -164.281649 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -541.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668347 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.122 local terms energy: -170.666444 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -525.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459679 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -157.059 Base-Backbone interact. energy: -1.185 local terms energy: -173.305841 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -458.447093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.447093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.873311 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.203 local terms energy: -142.643855 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -457.887762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.887762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.598982 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.194 local terms energy: -156.690032 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -48.742 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -395.742261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.742261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.905087 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -117.853 Base-Backbone interact. energy: 1.294 local terms energy: -138.063607 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -442.039466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.039466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672797 (E_RNA) where: Base-Base interactions energy: -302.853 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.728 local terms energy: -139.092169 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -329.482603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819656 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.513 local terms energy: -130.959185 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -342.501790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.501790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.885306 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.293 local terms energy: -124.694040 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -294.146545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303831 (E_RNA) where: Base-Base interactions energy: -186.487 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.563 local terms energy: -107.253304 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -526.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726342 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.451 local terms energy: -169.121346 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -552.326119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666290 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.017 local terms energy: -171.262733 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -543.153537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.634651 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -155.926 Base-Backbone interact. energy: -1.659 local terms energy: -156.194384 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -45.057 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -466.321807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.647687 (E_RNA) where: Base-Base interactions energy: -318.366 where: short stacking energy: -143.148 Base-Backbone interact. energy: 0.391 local terms energy: -148.673299 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -436.872172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.872172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315313 (E_RNA) where: Base-Base interactions energy: -273.209 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.079 local terms energy: -164.027153 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -474.043094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.318550 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -136.602 Base-Backbone interact. energy: -1.097 local terms energy: -145.321823 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -32.758 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -396.721881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.826951 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -124.812 Base-Backbone interact. energy: 1.004 local terms energy: -144.452687 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -332.162002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.452094 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.078 local terms energy: -118.435475 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -302.335565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.335565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341190 (E_RNA) where: Base-Base interactions energy: -188.707 where: short stacking energy: -86.431 Base-Backbone interact. energy: 3.017 local terms energy: -116.651166 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.006 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -348.920768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.158674 (E_RNA) where: Base-Base interactions energy: -229.649 where: short stacking energy: -105.295 Base-Backbone interact. energy: -1.921 local terms energy: -117.588703 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -555.742226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935534 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -163.328 Base-Backbone interact. energy: 0.890 local terms energy: -175.215532 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.391 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -538.429466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688925 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -157.016 Base-Backbone interact. energy: -1.034 local terms energy: -169.800813 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -525.690346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.690346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.933076 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.806 local terms energy: -164.864128 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -477.110490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.110490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474433 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.880 local terms energy: -163.070207 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -42.818 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -477.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.151229 (E_RNA) where: Base-Base interactions energy: -337.321 where: short stacking energy: -142.832 Base-Backbone interact. energy: 0.601 local terms energy: -141.431920 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -423.817898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.103643 (E_RNA) where: Base-Base interactions energy: -282.048 where: short stacking energy: -126.089 Base-Backbone interact. energy: -0.836 local terms energy: -141.219737 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -340.321833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.321833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.358702 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -94.763 Base-Backbone interact. energy: -1.274 local terms energy: -129.679352 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699141 (E_RNA) where: Base-Base interactions energy: -253.245 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.719 local terms energy: -129.735142 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -346.768757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.768757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.482790 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -97.691 Base-Backbone interact. energy: -1.635 local terms energy: -129.925629 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -22.832 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -319.323713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.323713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456986 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.493 local terms energy: -109.717998 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -562.258948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496974 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -160.565 Base-Backbone interact. energy: -1.042 local terms energy: -171.104302 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -543.181672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285355 (E_RNA) where: Base-Base interactions energy: -371.169 where: short stacking energy: -156.363 Base-Backbone interact. energy: -1.007 local terms energy: -171.108530 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -522.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178152 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -151.858 Base-Backbone interact. energy: -1.342 local terms energy: -159.552229 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -487.085830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.197268 (E_RNA) where: Base-Base interactions energy: -325.976 where: short stacking energy: -136.903 Base-Backbone interact. energy: -1.691 local terms energy: -159.529958 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -467.086367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.086367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.516527 (E_RNA) where: Base-Base interactions energy: -318.156 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.672 local terms energy: -148.689026 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -460.590222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996055 (E_RNA) where: Base-Base interactions energy: -307.898 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.279 local terms energy: -152.819386 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -379.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.063238 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.384 local terms energy: -150.155844 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -348.147644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.537172 (E_RNA) where: Base-Base interactions energy: -220.247 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.226 local terms energy: -128.064361 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -309.769609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.769609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.885841 (E_RNA) where: Base-Base interactions energy: -201.858 where: short stacking energy: -103.045 Base-Backbone interact. energy: -1.077 local terms energy: -106.950640 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -19.700 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -330.021436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.021436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.125382 (E_RNA) where: Base-Base interactions energy: -209.209 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.213 local terms energy: -120.703376 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -563.658809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.658809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101134 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.414 local terms energy: -165.352328 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -547.336893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669660 (E_RNA) where: Base-Base interactions energy: -380.158 where: short stacking energy: -156.853 Base-Backbone interact. energy: 1.984 local terms energy: -169.494992 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.801 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: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -516.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838353 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.377 local terms energy: -173.268916 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -35.670 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -482.380689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.380689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658618 (E_RNA) where: Base-Base interactions energy: -327.937 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.618 local terms energy: -154.102874 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -42.645 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -463.372662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.372662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.871644 (E_RNA) where: Base-Base interactions energy: -319.971 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.117 local terms energy: -143.783357 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.530 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -445.574044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.574044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.355569 (E_RNA) where: Base-Base interactions energy: -294.654 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.697 local terms energy: -151.005237 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -36.097 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -368.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965297 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.746 local terms energy: -116.326424 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -25.581 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -324.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.091336 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.520 local terms energy: -122.225291 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -322.719007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.719007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888136 (E_RNA) where: Base-Base interactions energy: -191.040 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.780 local terms energy: -131.067630 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -299.520450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.520450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837204 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.287 local terms energy: -119.555783 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -558.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461652 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.323 local terms energy: -174.093632 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -43.626 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -525.006415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180526 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -153.766 Base-Backbone interact. energy: -1.597 local terms energy: -169.847397 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.891 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -535.175036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.175036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.322791 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.409 local terms energy: -168.280710 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -488.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.342208 (E_RNA) where: Base-Base interactions energy: -328.709 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.868 local terms energy: -158.765210 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -451.140729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300274 (E_RNA) where: Base-Base interactions energy: -312.937 where: short stacking energy: -134.538 Base-Backbone interact. energy: 0.497 local terms energy: -138.860353 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -449.642091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.642091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.842435 (E_RNA) where: Base-Base interactions energy: -287.963 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.445 local terms energy: -161.434230 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -376.985014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.985014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.455931 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -101.734 Base-Backbone interact. energy: -0.717 local terms energy: -133.895642 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -357.506011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.506011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602822 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -94.214 Base-Backbone interact. energy: 0.081 local terms energy: -132.365744 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -21.109 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -345.378568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.378568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.527598 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.662 local terms energy: -130.872669 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -24.276 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -311.053251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.197634 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.046 local terms energy: -133.804808 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -554.918194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918194 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.797 local terms energy: -164.897274 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -537.527668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.969731 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.012 local terms energy: -179.690399 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -44.646 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -542.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734402 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -155.460 Base-Backbone interact. energy: 2.019 local terms energy: -176.706733 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -477.991320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235830 (E_RNA) where: Base-Base interactions energy: -314.766 where: short stacking energy: -135.259 Base-Backbone interact. energy: 0.399 local terms energy: -163.869120 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -42.676 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -440.110436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.130832 (E_RNA) where: Base-Base interactions energy: -290.291 where: short stacking energy: -130.358 Base-Backbone interact. energy: -1.126 local terms energy: -148.714147 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -456.847988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.847988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254304 (E_RNA) where: Base-Base interactions energy: -293.239 where: short stacking energy: -120.388 Base-Backbone interact. energy: -1.410 local terms energy: -162.606079 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -351.211538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.211538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.439070 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -103.197 Base-Backbone interact. energy: -1.722 local terms energy: -136.409543 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -368.588726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.696058 (E_RNA) where: Base-Base interactions energy: -234.696 where: short stacking energy: -114.477 Base-Backbone interact. energy: 0.517 local terms energy: -134.517183 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -319.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.118117 (E_RNA) where: Base-Base interactions energy: -195.361 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.757 local terms energy: -124.000114 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -305.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.551779 (E_RNA) where: Base-Base interactions energy: -182.762 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.785 local terms energy: -122.005244 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -17.074 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -554.780063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386399 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.126 local terms energy: -175.181858 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -540.301051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859597 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.357 local terms energy: -177.607288 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -45.969 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -533.365680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951146 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.461 local terms energy: -168.585642 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -492.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880164 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.114 local terms energy: -157.298466 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -43.753 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -425.857070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.140552 (E_RNA) where: Base-Base interactions energy: -276.600 where: short stacking energy: -115.467 Base-Backbone interact. energy: -1.133 local terms energy: -148.407680 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -439.716135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.048921 (E_RNA) where: Base-Base interactions energy: -288.508 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.379 local terms energy: -151.161814 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.746 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -358.093705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.093705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200078 (E_RNA) where: Base-Base interactions energy: -216.688 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.515 local terms energy: -140.997466 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -24.320 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -328.008926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.102502 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -110.563 Base-Backbone interact. energy: 0.759 local terms energy: -124.098652 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -317.409028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.409028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.739092 (E_RNA) where: Base-Base interactions energy: -196.167 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.268 local terms energy: -121.304257 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -15.287 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -337.384792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.384792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620097 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.244 local terms energy: -132.032077 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -547.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259040 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.184 local terms energy: -168.092098 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -536.668523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068192 (E_RNA) where: Base-Base interactions energy: -361.688 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.290 local terms energy: -175.089950 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -522.098455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584461 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.672 local terms energy: -153.738920 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -495.498931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.943054 (E_RNA) where: Base-Base interactions energy: -333.768 where: short stacking energy: -147.831 Base-Backbone interact. energy: -1.243 local terms energy: -160.931908 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -431.122061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.122061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495446 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.059 local terms energy: -157.922332 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -441.366397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.366397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957839 (E_RNA) where: Base-Base interactions energy: -293.120 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.772 local terms energy: -148.066201 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -328.832760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.832760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.001214 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -103.821 Base-Backbone interact. energy: -2.487 local terms energy: -118.002290 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -353.286697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507092 (E_RNA) where: Base-Base interactions energy: -229.661 where: short stacking energy: -105.786 Base-Backbone interact. energy: 0.335 local terms energy: -124.180223 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -305.971747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.971747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.066294 (E_RNA) where: Base-Base interactions energy: -184.013 where: short stacking energy: -78.139 Base-Backbone interact. energy: 0.052 local terms energy: -122.105724 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -11.712 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -298.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500502 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -86.167 Base-Backbone interact. energy: -2.680 local terms energy: -121.427655 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -552.683146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180496 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.083 local terms energy: -168.128143 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.139 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -548.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907691 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.259 local terms energy: -178.341270 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -521.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837132 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -152.837 Base-Backbone interact. energy: 0.697 local terms energy: -176.132597 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -490.925437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.114799 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.419 local terms energy: -162.074380 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -44.859 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -427.619896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.619896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.587501 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -117.537 Base-Backbone interact. energy: 0.395 local terms energy: -149.487220 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -32.827 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -438.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998570 (E_RNA) where: Base-Base interactions energy: -290.549 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.350 local terms energy: -148.099338 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -32.596 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -323.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.253150 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -94.764 Base-Backbone interact. energy: -1.029 local terms energy: -124.024292 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -18.372 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -350.640993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.640993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.790787 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.014 local terms energy: -118.732741 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -327.519415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.519415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.609670 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.907 local terms energy: -123.570958 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -291.269249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.483562 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.401 local terms energy: -97.387972 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -552.512415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323220 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.337 local terms energy: -175.176531 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -546.237909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577753 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.323 local terms energy: -169.525651 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -509.962596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468940 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.515 local terms energy: -162.541736 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -41.915 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -522.193843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.193843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332959 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.834 local terms energy: -160.143728 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -450.944163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530548 (E_RNA) where: Base-Base interactions energy: -297.437 where: short stacking energy: -121.128 Base-Backbone interact. energy: 1.082 local terms energy: -155.175388 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -421.351070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.351070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.820428 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.251 local terms energy: -150.982048 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -31.009 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -392.442064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.442064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475055 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.127 local terms energy: -131.368518 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -305.929062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.929062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.503993 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -94.971 Base-Backbone interact. energy: 2.253 local terms energy: -124.160281 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -331.806820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984908 (E_RNA) where: Base-Base interactions energy: -213.040 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.311 local terms energy: -118.634468 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -295.363718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.363718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638941 (E_RNA) where: Base-Base interactions energy: -184.402 where: short stacking energy: -74.251 Base-Backbone interact. energy: -0.930 local terms energy: -110.306688 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -12.039 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -561.488371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.488371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853664 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.210 local terms energy: -162.605430 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -525.750330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779547 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.696 local terms energy: -164.055007 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -531.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224384 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -162.719 Base-Backbone interact. energy: 1.181 local terms energy: -169.960552 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.693 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -508.853342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.853342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954058 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -149.674 Base-Backbone interact. energy: 0.832 local terms energy: -156.882231 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -431.113541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.113541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.208068 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.229 local terms energy: -151.228873 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -36.257 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -404.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.928271 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.371 local terms energy: -138.377735 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -394.719844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.719844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966735 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.924 local terms energy: -148.487418 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -358.002961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.002961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.339773 (E_RNA) where: Base-Base interactions energy: -232.540 where: short stacking energy: -110.266 Base-Backbone interact. energy: 0.899 local terms energy: -126.698544 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -341.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235853 (E_RNA) where: Base-Base interactions energy: -213.739 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.543 local terms energy: -126.953790 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -326.663918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.663918 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -90.110 Base-Backbone interact. energy: 0.092 local terms energy: -120.626798 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -554.174308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331752 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.370 local terms energy: -173.858527 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -549.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409501 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.434 local terms energy: -175.707342 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -523.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200226 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -156.490 Base-Backbone interact. energy: 4.147 local terms energy: -163.833553 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -517.285476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.285476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.932497 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -144.645 Base-Backbone interact. energy: 1.665 local terms energy: -166.592178 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.889 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -442.269375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.269375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.424118 (E_RNA) where: Base-Base interactions energy: -294.899 where: short stacking energy: -126.600 Base-Backbone interact. energy: 0.030 local terms energy: -147.554454 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -396.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758392 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.347 local terms energy: -137.074436 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -402.355076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.491202 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.035 local terms energy: -129.753377 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -388.593706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672131 (E_RNA) where: Base-Base interactions energy: -244.843 where: short stacking energy: -115.155 Base-Backbone interact. energy: 0.617 local terms energy: -144.445726 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -302.456026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.682773 (E_RNA) where: Base-Base interactions energy: -179.037 where: short stacking energy: -73.302 Base-Backbone interact. energy: -0.222 local terms energy: -123.423595 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -19.115 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -332.654933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.654933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797160 (E_RNA) where: Base-Base interactions energy: -210.098 where: short stacking energy: -96.644 Base-Backbone interact. energy: 2.440 local terms energy: -125.138708 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -548.252008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427254 (E_RNA) where: Base-Base interactions energy: -376.605 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.957 local terms energy: -170.865408 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -553.484698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842977 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.080 local terms energy: -172.173805 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -506.485734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922574 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.740 local terms energy: -160.155326 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -526.923624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.923624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520968 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -154.242 Base-Backbone interact. energy: -1.092 local terms energy: -161.927151 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -453.201162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961265 (E_RNA) where: Base-Base interactions energy: -293.021 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.175 local terms energy: -160.765362 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.756 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -428.341251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.341251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.648551 (E_RNA) where: Base-Base interactions energy: -286.662 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.650 local terms energy: -141.336597 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -436.902765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.902765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.108485 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.075 local terms energy: -135.430784 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -35.736 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -340.061782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.061782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.108659 (E_RNA) where: Base-Base interactions energy: -208.477 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.200 local terms energy: -131.431642 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.047 (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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -316.346344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.346344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583608 (E_RNA) where: Base-Base interactions energy: -204.482 where: short stacking energy: -100.586 Base-Backbone interact. energy: 1.510 local terms energy: -113.611664 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -311.816576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.816576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.038669 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.612 local terms energy: -116.314137 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -568.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395870 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.649 local terms energy: -177.823914 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -525.498421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.498421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862200 (E_RNA) where: Base-Base interactions energy: -361.657 where: short stacking energy: -150.731 Base-Backbone interact. energy: -1.940 local terms energy: -162.265296 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.553 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -524.378193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580656 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.478 local terms energy: -168.215682 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -528.131622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421597 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.899 local terms energy: -164.671140 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -440.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.737257 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -126.036 Base-Backbone interact. energy: -1.542 local terms energy: -153.749411 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -439.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.518303 (E_RNA) where: Base-Base interactions energy: -283.927 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.299 local terms energy: -156.292014 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.335 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -394.919291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.919291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.145963 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -121.932 Base-Backbone interact. energy: -1.426 local terms energy: -122.035571 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -23.766 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -343.135314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395490 (E_RNA) where: Base-Base interactions energy: -217.515 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.135 local terms energy: -125.744832 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -340.265566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.502913 (E_RNA) where: Base-Base interactions energy: -225.390 where: short stacking energy: -103.847 Base-Backbone interact. energy: -0.611 local terms energy: -114.501825 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -299.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.181749 (E_RNA) where: Base-Base interactions energy: -181.991 where: short stacking energy: -84.755 Base-Backbone interact. energy: 1.404 local terms energy: -118.594267 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -545.961787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445380 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.174 local terms energy: -179.906712 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -537.201630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354128 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.918 local terms energy: -171.575066 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -522.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343286 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.720 local terms energy: -165.425270 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.592 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -526.459917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859102 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -150.277 Base-Backbone interact. energy: -2.440 local terms energy: -168.420869 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -452.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566613 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -126.684 Base-Backbone interact. energy: 0.505 local terms energy: -124.637305 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -461.953836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.953836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.250220 (E_RNA) where: Base-Base interactions energy: -304.557 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.135 local terms energy: -158.557927 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -418.620760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.620760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.672842 (E_RNA) where: Base-Base interactions energy: -272.666 where: short stacking energy: -120.714 Base-Backbone interact. energy: 2.137 local terms energy: -148.144056 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -362.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.449094 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.473 local terms energy: -137.987659 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -312.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.205544 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -94.523 Base-Backbone interact. energy: 0.127 local terms energy: -122.355244 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -22.911 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -308.013408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.013408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254762 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.412 local terms energy: -124.109894 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -547.406084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.686454 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.041 local terms energy: -174.044773 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -527.977239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.977239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326578 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.718 local terms energy: -170.394199 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -539.288328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517345 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.256 local terms energy: -167.652785 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -502.470994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729950 (E_RNA) where: Base-Base interactions energy: -348.374 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.848 local terms energy: -153.507649 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -450.502826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.065019 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.328 local terms energy: -133.894521 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -434.051180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.649965 (E_RNA) where: Base-Base interactions energy: -292.971 where: short stacking energy: -116.958 Base-Backbone interact. energy: 0.077 local terms energy: -141.755979 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -29.364 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -421.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465618 (E_RNA) where: Base-Base interactions energy: -282.661 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.130 local terms energy: -138.674048 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -329.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110709 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.192 local terms energy: -129.098324 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -22.304 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -324.265117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.265117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.443080 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -86.063 Base-Backbone interact. energy: -1.936 local terms energy: -119.106396 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -303.238668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.587644 (E_RNA) where: Base-Base interactions energy: -189.883 where: short stacking energy: -97.505 Base-Backbone interact. energy: -0.414 local terms energy: -113.290673 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -20.361 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -555.552712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921362 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.875 local terms energy: -168.894344 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -50.612 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -551.460968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659831 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.701 local terms energy: -180.315969 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -47.337 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -532.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.248329 (E_RNA) where: Base-Base interactions energy: -355.927 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.420 local terms energy: -175.901244 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -42.183 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -497.507136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258700 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.211 local terms energy: -156.201915 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -448.825830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.021194 (E_RNA) where: Base-Base interactions energy: -298.817 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.261 local terms energy: -149.942821 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -432.161252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298646 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.099 local terms energy: -139.038138 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -415.615729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.615729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.968251 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.786 local terms energy: -145.249056 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -35.388 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -375.308933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.308933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.589048 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.138 local terms energy: -133.065996 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -340.722432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.722432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420384 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.481 local terms energy: -124.643690 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -24.226 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -309.785319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143658 (E_RNA) where: Base-Base interactions energy: -177.758 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.531 local terms energy: -131.853690 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -570.739024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129509 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.236 local terms energy: -187.294381 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -532.261159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.373955 (E_RNA) where: Base-Base interactions energy: -357.647 where: short stacking energy: -148.755 Base-Backbone interact. energy: -2.458 local terms energy: -172.269022 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -526.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309918 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.288 local terms energy: -155.167821 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -514.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536074 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.075 local terms energy: -163.505777 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.380 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -463.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808634 (E_RNA) where: Base-Base interactions energy: -307.078 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.716 local terms energy: -156.014609 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -468.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672277 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.107 local terms energy: -144.379572 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -401.507048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.507048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.649018 (E_RNA) where: Base-Base interactions energy: -261.964 where: short stacking energy: -133.311 Base-Backbone interact. energy: 0.694 local terms energy: -140.379698 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -370.987921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.633688 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.292 local terms energy: -141.323699 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -328.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439589 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -94.049 Base-Backbone interact. energy: -0.512 local terms energy: -122.584103 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -317.425119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.425119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.443783 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.472 local terms energy: -123.717429 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -557.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163439 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -157.132 Base-Backbone interact. energy: -1.120 local terms energy: -179.337597 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.968 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -534.896996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.028641 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.331 local terms energy: -169.781382 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -42.814 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -526.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023420 (E_RNA) where: Base-Base interactions energy: -364.431 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.222 local terms energy: -162.370458 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -493.992089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088054 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -141.297 Base-Backbone interact. energy: 0.211 local terms energy: -171.166191 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.096 (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: 85 Temperature: 1.100000 Total energy: -445.103403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.811796 (E_RNA) where: Base-Base interactions energy: -300.207 where: short stacking energy: -131.493 Base-Backbone interact. energy: 0.227 local terms energy: -145.831379 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -452.587024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.587024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.730039 (E_RNA) where: Base-Base interactions energy: -302.446 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.185 local terms energy: -151.099113 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.493 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -392.409973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947224 (E_RNA) where: Base-Base interactions energy: -250.629 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.129 local terms energy: -142.189759 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -333.585210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809481 (E_RNA) where: Base-Base interactions energy: -205.459 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.594 local terms energy: -127.756344 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -326.471701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.056600 (E_RNA) where: Base-Base interactions energy: -207.884 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.662 local terms energy: -118.510789 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -314.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.499739 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -95.360 Base-Backbone interact. energy: -1.596 local terms energy: -116.374393 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -563.302563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382868 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.637 local terms energy: -177.216915 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -544.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884077 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -154.697 Base-Backbone interact. energy: -2.004 local terms energy: -176.201044 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -545.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562544 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -156.481 Base-Backbone interact. energy: 0.210 local terms energy: -165.483905 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -494.978489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346545 (E_RNA) where: Base-Base interactions energy: -337.003 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.140 local terms energy: -158.204108 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -453.945973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.215724 (E_RNA) where: Base-Base interactions energy: -304.749 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.138 local terms energy: -149.328431 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -432.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.190032 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.219 local terms energy: -156.434597 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -352.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.567244 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -96.451 Base-Backbone interact. energy: 0.193 local terms energy: -136.701642 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -372.634173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.658550 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -109.473 Base-Backbone interact. energy: -1.281 local terms energy: -130.785888 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.024 (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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -312.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349395 (E_RNA) where: Base-Base interactions energy: -178.528 where: short stacking energy: -85.987 Base-Backbone interact. energy: -1.087 local terms energy: -133.734413 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -25.777 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -285.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520732 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -79.115 Base-Backbone interact. energy: 1.843 local terms energy: -112.739717 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -560.089078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172812 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -162.786 Base-Backbone interact. energy: -1.909 local terms energy: -174.702272 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.996 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -539.131118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.709137 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -158.677 Base-Backbone interact. energy: 2.859 local terms energy: -172.217654 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -523.472872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143325 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -149.950 Base-Backbone interact. energy: -1.112 local terms energy: -155.431646 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -38.665 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -503.691571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705939 (E_RNA) where: Base-Base interactions energy: -338.762 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.864 local terms energy: -165.079895 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -36.731 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -440.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.234483 (E_RNA) where: Base-Base interactions energy: -288.928 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.502 local terms energy: -151.805025 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -413.998958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.107733 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.391 local terms energy: -143.314169 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -360.330016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930928 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -102.238 Base-Backbone interact. energy: 1.056 local terms energy: -144.852423 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -360.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.087996 (E_RNA) where: Base-Base interactions energy: -228.378 where: short stacking energy: -110.612 Base-Backbone interact. energy: -0.909 local terms energy: -131.801199 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -348.581542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.581542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870019 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.183 local terms energy: -131.730125 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -24.892 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -320.914384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.985572 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.199 local terms energy: -122.290761 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -18.181 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -560.633428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810867 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.228 local terms energy: -179.639139 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -547.540845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103140 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -158.703 Base-Backbone interact. energy: 1.595 local terms energy: -183.314738 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -528.802376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026493 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.235 local terms energy: -163.067834 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -497.727814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.727814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204425 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.778 local terms energy: -148.998689 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -437.916187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447180 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.457 local terms energy: -148.554072 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -440.207605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.681257 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -131.884 Base-Backbone interact. energy: 0.842 local terms energy: -143.449681 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.710 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -375.612331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.612331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.828954 (E_RNA) where: Base-Base interactions energy: -228.786 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.108 local terms energy: -146.934353 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -343.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721537 (E_RNA) where: Base-Base interactions energy: -226.797 where: short stacking energy: -94.017 Base-Backbone interact. energy: 0.423 local terms energy: -117.348328 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -18.888 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -305.281876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.281876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.366345 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.740 local terms energy: -109.005358 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -16.743 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -328.229223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.229223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.718786 (E_RNA) where: Base-Base interactions energy: -199.167 where: short stacking energy: -100.923 Base-Backbone interact. energy: 1.713 local terms energy: -131.265596 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -561.624259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139519 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -160.314 Base-Backbone interact. energy: -1.237 local terms energy: -177.916305 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -539.904671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.904671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055462 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.610 local terms energy: -161.902782 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.151 (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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -510.539797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692392 (E_RNA) where: Base-Base interactions energy: -345.596 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.922 local terms energy: -164.174147 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -512.984649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.255242 (E_RNA) where: Base-Base interactions energy: -352.103 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.291 local terms energy: -160.861464 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -40.822 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -443.288986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.288986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.404129 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.762 local terms energy: -147.994300 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -447.576718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.576718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857908 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -135.225 Base-Backbone interact. energy: -1.140 local terms energy: -148.527918 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -376.194997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.194997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.521628 (E_RNA) where: Base-Base interactions energy: -247.286 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.812 local terms energy: -128.423876 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -331.564657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.579536 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -105.680 Base-Backbone interact. energy: 1.491 local terms energy: -126.485279 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.015 (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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -327.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.949357 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -90.710 Base-Backbone interact. energy: -1.086 local terms energy: -133.343961 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -25.667 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -305.162295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.162295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.180127 (E_RNA) where: Base-Base interactions energy: -181.322 where: short stacking energy: -85.732 Base-Backbone interact. energy: -1.088 local terms energy: -122.770257 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -561.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273614 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -160.850 Base-Backbone interact. energy: 0.849 local terms energy: -174.122338 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -550.828191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563291 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.858 local terms energy: -171.152076 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.011 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -519.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086996 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.282 local terms energy: -153.899902 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -512.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256072 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.136 local terms energy: -154.111627 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.163 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -454.981231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662085 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.212 local terms energy: -144.224404 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -413.553077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.899300 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.807 local terms energy: -142.926829 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -352.265623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.265623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.972143 (E_RNA) where: Base-Base interactions energy: -212.386 where: short stacking energy: -113.889 Base-Backbone interact. energy: -1.512 local terms energy: -139.074280 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -306.286761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396943 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.406 local terms energy: -123.491704 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -334.481660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.481660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824508 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.417 local terms energy: -126.026185 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -299.017259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.309125 (E_RNA) where: Base-Base interactions energy: -185.184 where: short stacking energy: -91.397 Base-Backbone interact. energy: -2.049 local terms energy: -112.075753 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -564.372005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856509 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -158.634 Base-Backbone interact. energy: -1.142 local terms energy: -178.859491 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.819 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -561.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158111 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -164.736 Base-Backbone interact. energy: -1.272 local terms energy: -169.019196 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -535.846423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.228359 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.718 local terms energy: -165.506434 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -487.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.809479 (E_RNA) where: Base-Base interactions energy: -317.965 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.244 local terms energy: -169.599626 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.384 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -487.428625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.428625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.598608 (E_RNA) where: Base-Base interactions energy: -323.172 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.860 local terms energy: -163.567305 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -420.185784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.185784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.894491 (E_RNA) where: Base-Base interactions energy: -269.916 where: short stacking energy: -116.641 Base-Backbone interact. energy: 0.065 local terms energy: -151.042780 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -35.317 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -351.673086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.673086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.796070 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -99.931 Base-Backbone interact. energy: 0.226 local terms energy: -136.590213 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -369.418762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.831069 (E_RNA) where: Base-Base interactions energy: -237.663 where: short stacking energy: -106.619 Base-Backbone interact. energy: -1.345 local terms energy: -130.822532 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -325.045152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.045152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175373 (E_RNA) where: Base-Base interactions energy: -191.811 where: short stacking energy: -86.268 Base-Backbone interact. energy: 0.253 local terms energy: -133.617503 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -306.944646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.944646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027141 (E_RNA) where: Base-Base interactions energy: -197.271 where: short stacking energy: -87.023 Base-Backbone interact. energy: 4.646 local terms energy: -114.402676 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.082 (S_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: 92 Temperature: 0.900000 Total energy: -555.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642275 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.606 local terms energy: -170.342861 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -549.328648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.982030 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -166.458 Base-Backbone interact. energy: 0.662 local terms energy: -171.581060 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.033 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -530.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578248 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.070 local terms energy: -169.465394 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -475.778747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118939 (E_RNA) where: Base-Base interactions energy: -314.370 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.335 local terms energy: -161.413526 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -455.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.812858 (E_RNA) where: Base-Base interactions energy: -309.374 where: short stacking energy: -139.121 Base-Backbone interact. energy: 0.365 local terms energy: -146.803129 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -36.044 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -370.696510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.750245 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.395 local terms energy: -130.053466 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -358.262364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.262364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560413 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -94.076 Base-Backbone interact. energy: 1.175 local terms energy: -151.824084 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -348.357485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.357485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786508 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.762 local terms energy: -129.567445 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -292.851752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.851752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.345031 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.325 local terms energy: -102.647605 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -324.965724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.965724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.104049 (E_RNA) where: Base-Base interactions energy: -211.984 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.672 local terms energy: -112.448045 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -19.436 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -543.564754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993558 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -155.290 Base-Backbone interact. energy: -1.190 local terms energy: -172.785975 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -556.808964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292156 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.116 local terms energy: -175.593230 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -523.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638408 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.856 local terms energy: -157.247814 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -46.592 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -457.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.276024 (E_RNA) where: Base-Base interactions energy: -309.744 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.359 local terms energy: -147.172537 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -38.858 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -454.074599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.470485 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.397 local terms energy: -153.923826 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -389.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755745 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -124.041 Base-Backbone interact. energy: -0.098 local terms energy: -139.443292 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -32.223 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -341.107340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.107340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.137804 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.486 local terms energy: -134.658753 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -314.836859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.836859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152112 (E_RNA) where: Base-Base interactions energy: -194.709 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.225 local terms energy: -120.218225 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -336.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.793324 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -97.185 Base-Backbone interact. energy: 0.465 local terms energy: -123.707503 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -317.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.446237 (E_RNA) where: Base-Base interactions energy: -204.794 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.034 local terms energy: -112.617595 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -552.760316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930860 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -155.440 Base-Backbone interact. energy: 0.044 local terms energy: -181.675840 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -51.181 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -538.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985171 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.082 local terms energy: -179.471355 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.046 (S_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: 94 Temperature: 1.000000 Total energy: -526.487092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.487092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386549 (E_RNA) where: Base-Base interactions energy: -360.549 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.291 local terms energy: -166.546544 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.384 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -464.331315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450972 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.497 local terms energy: -144.727249 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -402.211037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.211037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454572 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.807 local terms energy: -134.737767 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -440.927139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.927139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221565 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.629 local terms energy: -151.101375 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.031 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -341.500984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.500984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.712964 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -100.862 Base-Backbone interact. energy: 0.123 local terms energy: -140.630332 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -354.398614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858518 (E_RNA) where: Base-Base interactions energy: -216.426 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.203 local terms energy: -138.229432 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.527 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: 94 Temperature: 1.300000 Total energy: -350.671975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.671975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805367 (E_RNA) where: Base-Base interactions energy: -230.451 where: short stacking energy: -105.888 Base-Backbone interact. energy: 0.236 local terms energy: -121.590042 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -321.562822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.647146 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.366 local terms energy: -131.415617 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -23.878 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -558.342914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512903 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.768 local terms energy: -177.208317 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -538.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577031 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.122 local terms energy: -170.826391 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -532.388850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.704894 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.465 local terms energy: -162.118933 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -490.407944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.407944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.388278 (E_RNA) where: Base-Base interactions energy: -325.500 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.754 local terms energy: -165.134153 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -415.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.598531 (E_RNA) where: Base-Base interactions energy: -265.049 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.205 local terms energy: -150.344954 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -424.980447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.175626 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.553 local terms energy: -147.031386 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -345.753729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.835237 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.933 local terms energy: -127.746034 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -354.598098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.598098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764154 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.296 local terms energy: -120.374770 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -329.077570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435816 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.591 local terms energy: -129.322038 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -309.894263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.894263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039869 (E_RNA) where: Base-Base interactions energy: -184.696 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.959 local terms energy: -124.384272 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -543.335905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803345 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.752 local terms energy: -175.904554 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -555.096464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538119 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -155.210 Base-Backbone interact. energy: 0.349 local terms energy: -170.825651 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.121 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -526.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849897 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.148 local terms energy: -162.416875 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -520.709339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.804043 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.314 local terms energy: -164.642415 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -45.442 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -408.546554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787339 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -128.042 Base-Backbone interact. energy: 0.135 local terms energy: -148.276420 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -430.553337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872574 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.199 local terms energy: -143.458026 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -325.457603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.457603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.677627 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.251 local terms energy: -120.538805 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -354.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996487 (E_RNA) where: Base-Base interactions energy: -222.621 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.149 local terms energy: -132.226792 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -319.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280014 (E_RNA) where: Base-Base interactions energy: -180.610 where: short stacking energy: -85.359 Base-Backbone interact. energy: -1.088 local terms energy: -137.581615 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -343.758994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.758994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023125 (E_RNA) where: Base-Base interactions energy: -205.970 where: short stacking energy: -98.033 Base-Backbone interact. energy: 2.545 local terms energy: -140.598248 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -28.388 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -535.481918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732742 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.540 local terms energy: -171.253376 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -549.851686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965710 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.011 local terms energy: -165.472380 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -517.985114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147036 (E_RNA) where: Base-Base interactions energy: -352.149 where: short stacking energy: -152.367 Base-Backbone interact. energy: 0.416 local terms energy: -166.413826 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -515.822584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046661 (E_RNA) where: Base-Base interactions energy: -334.568 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.321 local terms energy: -181.158067 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -383.542181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.542181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546580 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -124.549 Base-Backbone interact. energy: -1.161 local terms energy: -146.926358 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -453.418002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.418002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.686313 (E_RNA) where: Base-Base interactions energy: -295.995 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.559 local terms energy: -158.132313 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -43.341 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -327.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.697273 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -98.713 Base-Backbone interact. energy: 0.997 local terms energy: -131.837449 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -358.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.884526 (E_RNA) where: Base-Base interactions energy: -228.371 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.995 local terms energy: -129.518566 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -321.505582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.505582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.739701 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.324 local terms energy: -117.001033 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -308.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.218638 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -90.430 Base-Backbone interact. energy: 0.137 local terms energy: -117.641461 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -540.961939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148187 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -158.402 Base-Backbone interact. energy: -1.272 local terms energy: -174.054188 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -544.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217981 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.406 local terms energy: -181.017515 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -529.454423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537354 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.380 local terms energy: -167.053134 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.083 (S_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: -487.638912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.638912 (E_RNA) where: Base-Base interactions energy: -321.251 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.764 local terms energy: -165.623702 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -436.957803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.957803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.270472 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.642 local terms energy: -142.864812 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -406.319466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.319466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.685039 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.755 local terms energy: -151.996637 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -413.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877683 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.077 local terms energy: -143.802051 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -320.496041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.496041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522073 (E_RNA) where: Base-Base interactions energy: -202.980 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.241 local terms energy: -117.300766 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -317.565153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.565153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.722540 (E_RNA) where: Base-Base interactions energy: -181.701 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.645 local terms energy: -135.376277 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -304.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.392465 (E_RNA) where: Base-Base interactions energy: -179.181 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.350 local terms energy: -124.861571 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.033 (S_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: 99 Temperature: 0.900000 Total energy: -534.091266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.404142 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.079 local terms energy: -163.785598 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -534.942568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.942568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258650 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -155.447 Base-Backbone interact. energy: 0.997 local terms energy: -170.503280 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -525.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782091 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -145.540 Base-Backbone interact. energy: -1.246 local terms energy: -169.300929 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.007 (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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -493.109838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.620888 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -129.184 Base-Backbone interact. energy: -1.378 local terms energy: -154.737367 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.050 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -451.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.170888 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.270 local terms energy: -143.036480 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -402.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.624685 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.375 local terms energy: -136.025496 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -391.275395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.275395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758582 (E_RNA) where: Base-Base interactions energy: -272.802 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.535 local terms energy: -118.421793 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -328.876551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.876551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435587 (E_RNA) where: Base-Base interactions energy: -196.543 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.737 local terms energy: -132.156368 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -14.606 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -310.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.651231 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.171 local terms energy: -127.585619 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -9.447 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -295.816588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.816588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007892 (E_RNA) where: Base-Base interactions energy: -179.327 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.426 local terms energy: -116.254461 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -11.454 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -569.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307394 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.533 local terms energy: -175.482047 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -44.772 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -530.415219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688738 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.771 local terms energy: -164.388133 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -523.860752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.860752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109232 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.300 local terms energy: -158.138415 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -508.566855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.566855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701839 (E_RNA) where: Base-Base interactions energy: -338.397 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.584 local terms energy: -169.720824 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -428.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.977339 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -120.207 Base-Backbone interact. energy: 0.084 local terms energy: -150.171054 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -389.507086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.507086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655711 (E_RNA) where: Base-Base interactions energy: -245.261 where: short stacking energy: -103.656 Base-Backbone interact. energy: -1.764 local terms energy: -142.630850 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -21.206 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: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -395.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.195844 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.485 local terms energy: -138.926529 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -32.644 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -337.942093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.046705 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.312 local terms energy: -115.084311 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -329.040456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.672817 (E_RNA) where: Base-Base interactions energy: -188.303 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.150 local terms energy: -141.219581 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -21.991 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -318.874840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.874840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.121173 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.462 local terms energy: -123.179662 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -563.919000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078159 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.898 local terms energy: -167.000312 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -545.442402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556090 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.218 local terms energy: -171.301956 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -534.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489085 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -161.476 Base-Backbone interact. energy: -1.179 local terms energy: -168.928731 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -501.796523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954678 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.058 local terms energy: -158.322562 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -455.333945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719655 (E_RNA) where: Base-Base interactions energy: -305.488 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.486 local terms energy: -149.745474 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -47.115 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -419.531101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.854824 (E_RNA) where: Base-Base interactions energy: -282.075 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.002 local terms energy: -137.777713 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -404.140957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.140957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777663 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.038 local terms energy: -149.659164 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -334.881878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.881878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940722 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.161 local terms energy: -124.462509 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -341.402304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.402304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.721910 (E_RNA) where: Base-Base interactions energy: -214.720 where: short stacking energy: -110.816 Base-Backbone interact. energy: -1.882 local terms energy: -125.120016 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -293.926514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.277812 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.257 local terms energy: -113.498929 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -17.650 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -556.797358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.207937 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.344 local terms energy: -175.548685 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -530.307853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587339 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.977 local terms energy: -161.235615 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -531.500099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861043 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.031 local terms energy: -159.524134 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -36.877 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -507.520274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.520274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.218102 (E_RNA) where: Base-Base interactions energy: -339.104 where: short stacking energy: -141.753 Base-Backbone interact. energy: -1.724 local terms energy: -167.390425 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -44.790 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: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -469.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.975828 (E_RNA) where: Base-Base interactions energy: -320.338 where: short stacking energy: -125.977 Base-Backbone interact. energy: -1.021 local terms energy: -148.616585 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -437.081655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.081655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.185015 (E_RNA) where: Base-Base interactions energy: -283.759 where: short stacking energy: -123.218 Base-Backbone interact. energy: -0.311 local terms energy: -153.114944 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -369.466818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.466818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.857594 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.277 local terms energy: -142.921303 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -24.489 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -323.565276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.565276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800276 (E_RNA) where: Base-Base interactions energy: -201.307 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.361 local terms energy: -122.131834 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -26.899 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -295.519010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.519010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531904 (E_RNA) where: Base-Base interactions energy: -174.478 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.164 local terms energy: -120.889320 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -15.621 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -335.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.404843 (E_RNA) where: Base-Base interactions energy: -211.004 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.131 local terms energy: -124.269546 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.406 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -561.327904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113792 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -151.546 Base-Backbone interact. energy: -1.518 local terms energy: -176.699365 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -533.798057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855101 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.203 local terms energy: -160.933632 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.057 (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: 103 Temperature: 1.000000 Total energy: -526.027833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.482098 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.240 local terms energy: -160.931414 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -512.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616869 (E_RNA) where: Base-Base interactions energy: -351.804 where: short stacking energy: -155.295 Base-Backbone interact. energy: -1.246 local terms energy: -159.566337 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -450.603239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719223 (E_RNA) where: Base-Base interactions energy: -302.145 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.322 local terms energy: -148.252663 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.619 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -432.230260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.230260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.386862 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.057 local terms energy: -134.356266 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -354.934402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.173712 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.729 local terms energy: -120.940698 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.239 (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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -296.679542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.679542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849987 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.952 local terms energy: -106.286203 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -319.308129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.638382 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -94.201 Base-Backbone interact. energy: 1.451 local terms energy: -129.454654 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -19.256 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -297.817822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.817822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.057448 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -87.768 Base-Backbone interact. energy: 3.935 local terms energy: -112.780593 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -559.040389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175726 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.663 local terms energy: -177.952831 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -526.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.838465 (E_RNA) where: Base-Base interactions energy: -362.367 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.202 local terms energy: -164.269072 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.445 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -523.557329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966558 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -150.992 Base-Backbone interact. energy: 0.528 local terms energy: -163.511700 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -512.787022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.984380 (E_RNA) where: Base-Base interactions energy: -359.539 where: short stacking energy: -152.486 Base-Backbone interact. energy: -1.118 local terms energy: -152.327113 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -450.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.612183 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.107 local terms energy: -155.678350 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -453.173890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.218421 (E_RNA) where: Base-Base interactions energy: -300.462 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.341 local terms energy: -152.415111 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -343.409634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.409634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489148 (E_RNA) where: Base-Base interactions energy: -205.744 where: short stacking energy: -100.826 Base-Backbone interact. energy: 1.158 local terms energy: -138.902771 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -314.242964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.242964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.291504 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.305 local terms energy: -108.045800 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -327.168578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.251839 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.556 local terms energy: -131.872933 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.083 (S_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: 104 Temperature: 1.350000 Total energy: -296.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.808416 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.489 local terms energy: -122.114863 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -580.569457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874283 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -165.198 Base-Backbone interact. energy: -1.673 local terms energy: -164.484768 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -547.806946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095015 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.135 local terms energy: -149.923203 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -37.089 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -533.429809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673226 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -153.770 Base-Backbone interact. energy: 0.112 local terms energy: -152.253284 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -516.428736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.428736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971764 (E_RNA) where: Base-Base interactions energy: -356.663 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.238 local terms energy: -160.070418 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -437.392610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.392610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.655809 (E_RNA) where: Base-Base interactions energy: -283.491 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.438 local terms energy: -153.727223 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -438.597866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.286184 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -123.712 Base-Backbone interact. energy: 0.225 local terms energy: -146.358325 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -32.467 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -360.840207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854474 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -99.102 Base-Backbone interact. energy: -1.038 local terms energy: -142.984264 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.014 (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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -349.684387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878598 (E_RNA) where: Base-Base interactions energy: -221.411 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.348 local terms energy: -128.120208 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -311.958549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.958549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.250741 (E_RNA) where: Base-Base interactions energy: -181.693 where: short stacking energy: -79.312 Base-Backbone interact. energy: 1.443 local terms energy: -132.000266 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -310.589625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.376532 (E_RNA) where: Base-Base interactions energy: -191.720 where: short stacking energy: -89.991 Base-Backbone interact. energy: 0.377 local terms energy: -120.033412 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -15.732 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -570.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716513 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -149.406 Base-Backbone interact. energy: 0.141 local terms energy: -169.347337 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -36.094 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -554.731676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575680 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -155.662 Base-Backbone interact. energy: -1.274 local terms energy: -174.030639 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -523.713469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529155 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.990 local terms energy: -163.915517 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -509.052467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458418 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.567 local terms energy: -145.620836 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -459.194566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.194566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648363 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.175 local terms energy: -144.028987 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -430.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818644 (E_RNA) where: Base-Base interactions energy: -279.853 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.609 local terms energy: -150.356973 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -40.032 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -360.954018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.378232 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.072 local terms energy: -145.116533 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -30.155 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -374.764810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.174566 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.496 local terms energy: -138.869368 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -346.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.281541 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -98.236 Base-Backbone interact. energy: 1.605 local terms energy: -127.997737 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -307.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828414 (E_RNA) where: Base-Base interactions energy: -184.980 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.571 local terms energy: -122.277783 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -567.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610577 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.280 local terms energy: -167.257974 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -539.217982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357046 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.621 local terms energy: -172.837018 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -559.092858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307030 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.538 local terms energy: -178.170852 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -524.427904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.427904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579449 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -142.890 Base-Backbone interact. energy: 0.056 local terms energy: -159.864809 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -453.845363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205310 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.174 local terms energy: -153.133569 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -433.848396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.876795 (E_RNA) where: Base-Base interactions energy: -288.004 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.035 local terms energy: -146.837790 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -382.131058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.131058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.160442 (E_RNA) where: Base-Base interactions energy: -241.261 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.912 local terms energy: -139.986847 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.029 (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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -351.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.954533 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.282 local terms energy: -133.371176 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -24.047 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -322.471713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.813575 (E_RNA) where: Base-Base interactions energy: -189.713 where: short stacking energy: -87.800 Base-Backbone interact. energy: -1.116 local terms energy: -131.984147 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -319.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.932943 (E_RNA) where: Base-Base interactions energy: -196.784 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.648 local terms energy: -122.500650 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -550.257221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.802635 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -163.495 Base-Backbone interact. energy: -1.398 local terms energy: -171.372993 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -549.313575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677680 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.293 local terms energy: -179.983581 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.835 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -533.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900348 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -151.727 Base-Backbone interact. energy: -1.586 local terms energy: -164.088776 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -495.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055946 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -141.524 Base-Backbone interact. energy: -1.456 local terms energy: -163.784431 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -445.818940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.818940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.968437 (E_RNA) where: Base-Base interactions energy: -290.077 where: short stacking energy: -124.712 Base-Backbone interact. energy: -0.116 local terms energy: -155.775209 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -32.455 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -384.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388467 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.426 local terms energy: -139.538864 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -347.273957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.273957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.379112 (E_RNA) where: Base-Base interactions energy: -223.094 where: short stacking energy: -113.470 Base-Backbone interact. energy: 1.479 local terms energy: -125.764153 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -368.971073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.971073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245384 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -104.615 Base-Backbone interact. energy: 0.719 local terms energy: -125.601234 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -328.985303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.985303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.467784 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -89.209 Base-Backbone interact. energy: 0.547 local terms energy: -120.810465 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -300.698559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.698559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.756652 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.225 local terms energy: -123.889347 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -552.381267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604119 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.754 local terms energy: -177.226393 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -534.195999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.900820 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.708 local terms energy: -172.334773 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -537.051139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.051139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769873 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.318 local terms energy: -158.108446 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -452.001876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.001876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.400710 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -136.489 Base-Backbone interact. energy: 0.559 local terms energy: -145.592826 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -493.134104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158715 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.119 local terms energy: -157.041758 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.025 (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: 109 Temperature: 1.150000 Total energy: -384.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321696 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.955 local terms energy: -131.211486 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -359.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.245964 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -110.847 Base-Backbone interact. energy: -1.053 local terms energy: -133.223529 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.239 (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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -377.959461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.959461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.504874 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.156 local terms energy: -137.497255 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -323.950709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.950709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.983960 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -94.537 Base-Backbone interact. energy: 1.261 local terms energy: -121.253019 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.033 (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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -303.808320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.808320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.023859 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.500 local terms energy: -106.285746 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -18.721 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -542.202026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720264 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.544 local terms energy: -174.013643 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -523.178087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.266208 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.288 local terms energy: -165.432643 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -529.775664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796924 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -157.644 Base-Backbone interact. energy: -1.196 local terms energy: -167.353818 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -459.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.721559 (E_RNA) where: Base-Base interactions energy: -297.267 where: short stacking energy: -139.388 Base-Backbone interact. energy: -1.134 local terms energy: -161.320906 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -40.446 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -463.920734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.947872 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.157 local terms energy: -160.065081 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.027 (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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -377.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207648 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -112.404 Base-Backbone interact. energy: -1.753 local terms energy: -145.891842 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.038 (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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -374.054917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890302 (E_RNA) where: Base-Base interactions energy: -225.147 where: short stacking energy: -114.313 Base-Backbone interact. energy: -0.299 local terms energy: -149.444217 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -368.498778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.498778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715523 (E_RNA) where: Base-Base interactions energy: -243.083 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.204 local terms energy: -125.428411 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -323.675470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.675470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.010662 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.244 local terms energy: -129.378144 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -296.802590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.899786 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.291 local terms energy: -100.676128 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -11.567 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -562.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936208 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.299 local terms energy: -175.218008 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -537.552773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698250 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.561 local terms energy: -173.400076 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -507.347351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377807 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -149.561 Base-Backbone interact. energy: 0.339 local terms energy: -169.380628 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -496.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929570 (E_RNA) where: Base-Base interactions energy: -342.649 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.616 local terms energy: -153.664555 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -452.693807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.121870 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.600 local terms energy: -148.191573 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -381.959073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.182987 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.152 local terms energy: -145.874789 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -358.465137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.465137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.550321 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -104.693 Base-Backbone interact. energy: 0.271 local terms energy: -125.768374 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -380.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079440 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.480 local terms energy: -129.392559 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -336.534815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.534815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.616238 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.625 local terms energy: -124.584802 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -298.355313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.115911 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -87.039 Base-Backbone interact. energy: -1.088 local terms energy: -117.522448 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -548.848298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.120756 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.606 local terms energy: -174.160731 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -538.565378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.613579 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.164 local terms energy: -174.995815 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -529.910235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.910235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.067311 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -165.898 Base-Backbone interact. energy: -1.015 local terms energy: -165.655547 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -516.243045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.839143 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.098 local terms energy: -171.036243 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -456.616320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.616320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.706039 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.542 local terms energy: -151.671816 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -383.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781042 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -106.927 Base-Backbone interact. energy: -0.338 local terms energy: -150.223017 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -29.108 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -371.022031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.022031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.407569 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -104.132 Base-Backbone interact. energy: 0.407 local terms energy: -136.651002 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -25.539 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -399.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750028 (E_RNA) where: Base-Base interactions energy: -259.700 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.236 local terms energy: -140.814141 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -351.017533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.017533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.677665 (E_RNA) where: Base-Base interactions energy: -236.558 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.237 local terms energy: -114.882806 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -17.868 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -298.872100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.872100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.901900 (E_RNA) where: Base-Base interactions energy: -182.902 where: short stacking energy: -72.933 Base-Backbone interact. energy: 3.709 local terms energy: -119.708872 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -566.219890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539197 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.135 local terms energy: -176.492755 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -552.574303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756444 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -155.575 Base-Backbone interact. energy: -1.276 local terms energy: -173.930896 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -527.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426498 (E_RNA) where: Base-Base interactions energy: -346.340 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.418 local terms energy: -180.668954 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -510.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.391508 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.375 local terms energy: -160.767645 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -437.363154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.374043 (E_RNA) where: Base-Base interactions energy: -297.796 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.110 local terms energy: -139.468755 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.011 (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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -384.393405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.393405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.483367 (E_RNA) where: Base-Base interactions energy: -236.845 where: short stacking energy: -127.682 Base-Backbone interact. energy: 0.141 local terms energy: -147.779532 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -374.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.505945 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.102 local terms energy: -135.995966 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -386.574229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.574229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206046 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.523 local terms energy: -137.981846 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -28.173 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -361.301132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.301132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887938 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -107.666 Base-Backbone interact. energy: 0.358 local terms energy: -123.911716 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -25.144 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -309.977274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.977274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.001685 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.600 local terms energy: -117.920745 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -559.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530854 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -156.063 Base-Backbone interact. energy: -1.898 local terms energy: -179.657674 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -543.332332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413281 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.321 local terms energy: -166.828299 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -531.673202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.673202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.971286 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.688 local terms energy: -176.138071 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -536.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792807 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.209 local terms energy: -169.160360 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -446.093557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.314686 (E_RNA) where: Base-Base interactions energy: -287.353 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.851 local terms energy: -158.110675 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.117 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -410.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.082846 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.609 local terms energy: -144.901392 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -408.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272590 (E_RNA) where: Base-Base interactions energy: -249.859 where: short stacking energy: -117.342 Base-Backbone interact. energy: 0.177 local terms energy: -159.590592 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.067 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -367.734804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.734804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.891256 (E_RNA) where: Base-Base interactions energy: -228.020 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.713 local terms energy: -139.158292 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -367.075119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.075119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.218005 (E_RNA) where: Base-Base interactions energy: -250.129 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.152 local terms energy: -116.937316 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -317.401819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.401819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.622527 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.625 local terms energy: -119.489769 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -15.177 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -556.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730276 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.579 local terms energy: -173.558569 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -551.056973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161337 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.745 local terms energy: -163.886556 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -525.217366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479048 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -155.508 Base-Backbone interact. energy: 0.902 local terms energy: -152.050757 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -528.282078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452782 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.020 local terms energy: -180.982573 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -47.654 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -473.780260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564034 (E_RNA) where: Base-Base interactions energy: -316.219 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.777 local terms energy: -157.567523 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -399.842634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.244199 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.886 local terms energy: -139.667756 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -403.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.068064 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.194 local terms energy: -128.903189 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -371.501128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.501128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193185 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.101 local terms energy: -131.262003 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.499 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -359.575423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.575423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.645979 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.420 local terms energy: -135.524243 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -18.686 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -293.062802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.336006 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.902 local terms energy: -118.537818 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -558.896904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819491 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -159.096 Base-Backbone interact. energy: 2.328 local terms energy: -168.295944 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.308 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -546.030579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376713 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.959 local terms energy: -165.916826 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -513.354508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506865 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.500 local terms energy: -165.353873 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -521.424927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227461 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.156 local terms energy: -171.881458 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -425.048446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.048446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.048446 (E_RNA) where: Base-Base interactions energy: -283.383 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.278 local terms energy: -141.387500 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -443.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.818912 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -130.328 Base-Backbone interact. energy: 3.294 local terms energy: -155.850849 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -395.443122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520825 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.655 local terms energy: -140.851185 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -388.647963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959088 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.293 local terms energy: -134.436187 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -365.992918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.992918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.225775 (E_RNA) where: Base-Base interactions energy: -227.432 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.038 local terms energy: -138.755435 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -33.866 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -320.248752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.248752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.434250 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -74.894 Base-Backbone interact. energy: -1.442 local terms energy: -116.198590 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -545.295917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346772 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.639 local terms energy: -174.435489 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -538.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019128 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.070 local terms energy: -161.926052 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -44.478 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -511.127275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499548 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.081 local terms energy: -154.198826 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -492.318566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.677866 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -144.318 Base-Backbone interact. energy: 2.075 local terms energy: -162.995970 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -37.784 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -426.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.065071 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -115.691 Base-Backbone interact. energy: -1.523 local terms energy: -147.450343 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -423.047050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.047050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.049618 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.324 local terms energy: -148.676689 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -381.151852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.353139 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.353 local terms energy: -143.386089 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -28.064 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -323.934085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.934085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.163266 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.759 local terms energy: -114.100564 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -344.633653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.841908 (E_RNA) where: Base-Base interactions energy: -222.269 where: short stacking energy: -94.690 Base-Backbone interact. energy: 1.031 local terms energy: -123.603357 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -311.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.647382 (E_RNA) where: Base-Base interactions energy: -185.391 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.286 local terms energy: -125.971331 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -17.384 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -559.187354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361457 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.167 local terms energy: -184.987155 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.367 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -545.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378104 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.262 local terms energy: -164.653088 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -520.071675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225117 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -152.344 Base-Backbone interact. energy: -1.660 local terms energy: -171.252635 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -530.577480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009867 (E_RNA) where: Base-Base interactions energy: -354.707 where: short stacking energy: -153.714 Base-Backbone interact. energy: -1.077 local terms energy: -175.225031 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -436.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.400710 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -130.156 Base-Backbone interact. energy: -1.480 local terms energy: -152.260413 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -419.960662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.059647 (E_RNA) where: Base-Base interactions energy: -280.010 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.134 local terms energy: -139.916063 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -354.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.056580 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -104.407 Base-Backbone interact. energy: -1.531 local terms energy: -136.128893 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -352.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.945932 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.617 local terms energy: -124.048716 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -23.326 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -299.712300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.712300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.877448 (E_RNA) where: Base-Base interactions energy: -185.239 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.874 local terms energy: -113.765016 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -307.222063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.222063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.575864 (E_RNA) where: Base-Base interactions energy: -179.694 where: short stacking energy: -93.762 Base-Backbone interact. energy: 0.712 local terms energy: -129.593594 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -561.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805547 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.108 local terms energy: -184.579812 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.196 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -514.319947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624850 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -152.675 Base-Backbone interact. energy: -1.381 local terms energy: -163.917885 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.053 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -526.004179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584290 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.670 local terms energy: -159.966238 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -511.467106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829040 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.483 local terms energy: -165.282783 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -430.077205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.077205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.270992 (E_RNA) where: Base-Base interactions energy: -291.953 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.444 local terms energy: -137.874308 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -376.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053785 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.286 local terms energy: -132.573711 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -31.226 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -364.749684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.749684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918746 (E_RNA) where: Base-Base interactions energy: -228.783 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.864 local terms energy: -135.271687 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -328.023281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.316856 (E_RNA) where: Base-Base interactions energy: -207.694 where: short stacking energy: -94.862 Base-Backbone interact. energy: 0.024 local terms energy: -120.647074 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -16.549 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -339.371763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.371763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489080 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -94.135 Base-Backbone interact. energy: -1.324 local terms energy: -119.721307 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -317.869367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.869367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.435790 (E_RNA) where: Base-Base interactions energy: -192.547 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.382 local terms energy: -125.507520 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -18.785 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -560.532139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977008 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.182 local terms energy: -176.505783 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -529.040967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.282162 (E_RNA) where: Base-Base interactions energy: -348.742 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.070 local terms energy: -180.470626 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -525.976379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.976379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417478 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.340 local terms energy: -172.303051 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -524.155038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216011 (E_RNA) where: Base-Base interactions energy: -354.949 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.762 local terms energy: -168.504770 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -454.222807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.222807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.445578 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -124.270 Base-Backbone interact. energy: -1.510 local terms energy: -158.164822 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -376.914175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279636 (E_RNA) where: Base-Base interactions energy: -243.641 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.541 local terms energy: -133.096787 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -386.796099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146962 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -112.911 Base-Backbone interact. energy: -0.694 local terms energy: -138.019640 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -329.361461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792986 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.901 local terms energy: -128.094896 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -23.631 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -311.319571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.319571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746227 (E_RNA) where: Base-Base interactions energy: -193.392 where: short stacking energy: -90.389 Base-Backbone interact. energy: -1.416 local terms energy: -116.938221 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -310.975326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.975326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.151384 (E_RNA) where: Base-Base interactions energy: -206.274 where: short stacking energy: -78.239 Base-Backbone interact. energy: 0.053 local terms energy: -104.930222 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -565.489551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862520 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -163.399 Base-Backbone interact. energy: -1.218 local terms energy: -173.541677 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -545.545478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713082 (E_RNA) where: Base-Base interactions energy: -363.318 where: short stacking energy: -174.459 Base-Backbone interact. energy: -0.068 local terms energy: -182.327293 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -515.472987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520962 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -154.357 Base-Backbone interact. energy: 1.484 local terms energy: -178.368759 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -542.488911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788596 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -161.202 Base-Backbone interact. energy: -2.246 local terms energy: -175.798904 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -477.476181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.476181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574174 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -142.821 Base-Backbone interact. energy: -1.667 local terms energy: -161.859478 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -41.899 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -371.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.234432 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.721 local terms energy: -128.530818 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -360.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.444006 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.347 local terms energy: -132.852685 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.177 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -354.888662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907377 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.136 local terms energy: -142.560887 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.019 (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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -339.987734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100132 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.424 local terms energy: -118.006675 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -317.738100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.416474 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.591 local terms energy: -121.811819 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -551.793093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064536 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -160.124 Base-Backbone interact. energy: 0.455 local terms energy: -179.622897 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -47.328 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -549.016911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018563 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.046 local terms energy: -181.454576 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.002 (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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -532.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070550 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -154.631 Base-Backbone interact. energy: -1.290 local terms energy: -171.868927 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -507.600152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.863028 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -141.536 Base-Backbone interact. energy: -1.397 local terms energy: -159.947458 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -474.681322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.957889 (E_RNA) where: Base-Base interactions energy: -314.832 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.173 local terms energy: -159.952470 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -47.573 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -393.056903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.056903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.165452 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.092 local terms energy: -121.040186 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -384.658541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.697524 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.420 local terms energy: -136.940279 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -377.548574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.518960 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -107.940 Base-Backbone interact. energy: 0.713 local terms energy: -132.187409 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -320.484166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727910 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -93.555 Base-Backbone interact. energy: 0.270 local terms energy: -128.506732 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -17.746 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -317.620305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.620305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711604 (E_RNA) where: Base-Base interactions energy: -183.775 where: short stacking energy: -90.314 Base-Backbone interact. energy: -1.262 local terms energy: -132.673935 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -18.027 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -562.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.381655 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.596 local terms energy: -187.776883 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -538.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.362292 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -151.192 Base-Backbone interact. energy: -1.251 local terms energy: -173.050981 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -528.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604474 (E_RNA) where: Base-Base interactions energy: -359.784 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.933 local terms energy: -167.887295 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.045 (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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -498.046004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.046004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.638708 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.156 local terms energy: -148.604974 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.097 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -446.486307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.486307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.041692 (E_RNA) where: Base-Base interactions energy: -308.276 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.093 local terms energy: -138.672361 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -376.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.098189 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.392 local terms energy: -135.070537 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -389.069329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.350781 (E_RNA) where: Base-Base interactions energy: -248.534 where: short stacking energy: -103.406 Base-Backbone interact. energy: -1.157 local terms energy: -139.660624 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -329.346871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.346871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.673404 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.814 local terms energy: -122.068679 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -332.900214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.122010 (E_RNA) where: Base-Base interactions energy: -217.544 where: short stacking energy: -83.202 Base-Backbone interact. energy: -1.166 local terms energy: -114.411122 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -328.259745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.300157 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.636 local terms energy: -127.238018 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -548.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005706 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -166.261 Base-Backbone interact. energy: 1.598 local terms energy: -182.135905 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -50.073 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -550.114797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224802 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.230 local terms energy: -170.779969 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -536.476094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736475 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -152.535 Base-Backbone interact. energy: -1.032 local terms energy: -160.963718 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -499.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.676414 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -135.523 Base-Backbone interact. energy: -1.354 local terms energy: -151.657230 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.015 (S_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: 124 Temperature: 1.100000 Total energy: -465.624032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.624032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.755157 (E_RNA) where: Base-Base interactions energy: -309.420 where: short stacking energy: -132.840 Base-Backbone interact. energy: 1.032 local terms energy: -157.367585 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -422.443043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.443043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.514881 (E_RNA) where: Base-Base interactions energy: -288.966 where: short stacking energy: -115.120 Base-Backbone interact. energy: -1.048 local terms energy: -132.501343 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -25.300 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -367.064737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.155526 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -91.473 Base-Backbone interact. energy: -1.092 local terms energy: -120.524168 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -22.332 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -389.743954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.790801 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.188 local terms energy: -151.996381 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.047 (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: 124 Temperature: 1.300000 Total energy: -322.512973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586933 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.406 local terms energy: -119.435675 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -303.896794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.896794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.183745 (E_RNA) where: Base-Base interactions energy: -186.324 where: short stacking energy: -90.659 Base-Backbone interact. energy: -1.498 local terms energy: -116.361221 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -574.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674970 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.115 local terms energy: -181.469613 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -535.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.901122 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.604 local terms energy: -180.744054 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -45.015 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -530.379942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018999 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.048 local terms energy: -170.300887 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -504.047396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.047396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.186915 (E_RNA) where: Base-Base interactions energy: -353.377 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.893 local terms energy: -149.916903 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -459.282595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.350297 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.767 local terms energy: -156.453151 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -393.008098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.008098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058434 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.235 local terms energy: -130.192407 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -366.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224193 (E_RNA) where: Base-Base interactions energy: -230.816 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.925 local terms energy: -135.483021 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -377.426652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.426652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.520904 (E_RNA) where: Base-Base interactions energy: -249.502 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.143 local terms energy: -127.875029 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -307.987636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.090387 (E_RNA) where: Base-Base interactions energy: -197.522 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.280 local terms energy: -110.289269 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.103 (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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -327.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286999 (E_RNA) where: Base-Base interactions energy: -214.339 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.265 local terms energy: -113.683288 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -559.432467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.542559 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.958 local terms energy: -174.940731 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -553.012038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650358 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -165.982 Base-Backbone interact. energy: -2.179 local terms energy: -157.756591 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -538.476655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.204042 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.034 local terms energy: -179.203059 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -524.011251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509820 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.031 local terms energy: -171.243895 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -51.489 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -440.193603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.193603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644788 (E_RNA) where: Base-Base interactions energy: -288.843 where: short stacking energy: -119.187 Base-Backbone interact. energy: 0.287 local terms energy: -152.088314 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -399.978535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297763 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -115.635 Base-Backbone interact. energy: 0.245 local terms energy: -145.833873 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -398.933162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.933162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.512941 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -118.317 Base-Backbone interact. energy: 0.051 local terms energy: -133.001149 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -361.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.314107 (E_RNA) where: Base-Base interactions energy: -229.400 where: short stacking energy: -113.227 Base-Backbone interact. energy: 1.924 local terms energy: -134.838340 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -310.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.851817 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.689 local terms energy: -98.818152 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -323.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.981546 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.607 local terms energy: -120.887826 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -562.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133738 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -163.322 Base-Backbone interact. energy: -1.906 local terms energy: -176.272129 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -54.947 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -539.283070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698000 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.145 local terms energy: -173.003852 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -533.494437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.507509 (E_RNA) where: Base-Base interactions energy: -371.555 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.271 local terms energy: -161.682176 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -44.847 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -501.533538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112200 (E_RNA) where: Base-Base interactions energy: -342.209 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.370 local terms energy: -159.532379 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -43.401 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -461.804772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640042 (E_RNA) where: Base-Base interactions energy: -299.671 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.203 local terms energy: -162.765872 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -442.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.711294 (E_RNA) where: Base-Base interactions energy: -292.281 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.116 local terms energy: -150.313878 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -392.659361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.659361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102101 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.089 local terms energy: -136.619903 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -347.372516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.372516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.568954 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -99.350 Base-Backbone interact. energy: 0.078 local terms energy: -121.495472 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -311.143862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.206365 (E_RNA) where: Base-Base interactions energy: -189.676 where: short stacking energy: -82.303 Base-Backbone interact. energy: 0.983 local terms energy: -122.513296 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.063 (S_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: 127 Temperature: 1.350000 Total energy: -306.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.379966 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.300 local terms energy: -130.907397 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -546.980406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.980406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269325 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -159.242 Base-Backbone interact. energy: -1.043 local terms energy: -174.628839 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -46.823 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -553.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232822 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -159.176 Base-Backbone interact. energy: -1.300 local terms energy: -178.609461 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -53.423 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -509.458851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921914 (E_RNA) where: Base-Base interactions energy: -342.296 where: short stacking energy: -154.076 Base-Backbone interact. energy: 2.398 local terms energy: -170.023610 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -498.290888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694179 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.170 local terms energy: -157.090090 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -33.486 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -445.037418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.107652 (E_RNA) where: Base-Base interactions energy: -298.820 where: short stacking energy: -130.340 Base-Backbone interact. energy: 1.088 local terms energy: -147.376249 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.070 (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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -475.246770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.246770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.914526 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -133.286 Base-Backbone interact. energy: -1.070 local terms energy: -154.040543 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -38.935 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -397.832265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.832265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.106904 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.617 local terms energy: -137.059838 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -345.412567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.412567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446069 (E_RNA) where: Base-Base interactions energy: -215.266 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.426 local terms energy: -129.754221 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -312.521403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.521403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771612 (E_RNA) where: Base-Base interactions energy: -202.102 where: short stacking energy: -81.822 Base-Backbone interact. energy: -0.820 local terms energy: -109.850022 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -306.103370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373419 (E_RNA) where: Base-Base interactions energy: -191.401 where: short stacking energy: -100.271 Base-Backbone interact. energy: -1.207 local terms energy: -113.765642 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -549.811376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459940 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -160.668 Base-Backbone interact. energy: -1.584 local terms energy: -171.304844 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -551.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755371 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -160.594 Base-Backbone interact. energy: -1.025 local terms energy: -170.978460 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -526.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.697130 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.422 local terms energy: -149.928227 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -455.903576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.903576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140420 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.870 local terms energy: -148.638165 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -459.176960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.691765 (E_RNA) where: Base-Base interactions energy: -309.829 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.384 local terms energy: -149.479064 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -37.956 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -449.752849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.752849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544412 (E_RNA) where: Base-Base interactions energy: -307.233 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.784 local terms energy: -142.527815 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -395.060644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726869 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.387 local terms energy: -147.154613 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -28.775 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -336.990134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.115923 (E_RNA) where: Base-Base interactions energy: -208.026 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.005 local terms energy: -129.085378 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.126 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -348.737666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.068560 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -115.147 Base-Backbone interact. energy: 1.033 local terms energy: -136.428814 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -321.515462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.515462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.674303 (E_RNA) where: Base-Base interactions energy: -193.927 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.424 local terms energy: -127.324166 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -547.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533293 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -166.479 Base-Backbone interact. energy: 1.250 local terms energy: -184.784939 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -560.469689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600907 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -167.062 Base-Backbone interact. energy: -1.076 local terms energy: -177.721187 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -500.936457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.292130 (E_RNA) where: Base-Base interactions energy: -348.483 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.274 local terms energy: -152.535784 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -39.950 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -468.691507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.011419 (E_RNA) where: Base-Base interactions energy: -314.687 where: short stacking energy: -139.899 Base-Backbone interact. energy: 0.615 local terms energy: -154.939354 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -449.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.224501 (E_RNA) where: Base-Base interactions energy: -302.981 where: short stacking energy: -148.176 Base-Backbone interact. energy: -1.113 local terms energy: -146.131157 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -428.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.143472 (E_RNA) where: Base-Base interactions energy: -285.955 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.616 local terms energy: -141.572628 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -389.904217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.904217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978187 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.268 local terms energy: -141.173305 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -377.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228348 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -114.687 Base-Backbone interact. energy: -1.157 local terms energy: -129.051186 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -24.021 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -311.103925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.103925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276211 (E_RNA) where: Base-Base interactions energy: -197.082 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.728 local terms energy: -113.467084 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -327.418798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.418798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559425 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -95.041 Base-Backbone interact. energy: -0.029 local terms energy: -116.868111 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -17.813 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -556.824576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853488 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.121 local terms energy: -176.369565 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -555.157919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423185 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -155.484 Base-Backbone interact. energy: -1.255 local terms energy: -172.556847 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -46.576 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -499.852079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.342709 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.326 local terms energy: -150.432672 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -33.709 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -470.228982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.228982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.808029 (E_RNA) where: Base-Base interactions energy: -312.351 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.261 local terms energy: -158.195149 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.072 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -448.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741363 (E_RNA) where: Base-Base interactions energy: -311.649 where: short stacking energy: -119.077 Base-Backbone interact. energy: 0.832 local terms energy: -137.924304 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -431.264946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.264946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647614 (E_RNA) where: Base-Base interactions energy: -296.709 where: short stacking energy: -117.681 Base-Backbone interact. energy: -1.024 local terms energy: -133.914676 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -376.176040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.176040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522489 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -104.430 Base-Backbone interact. energy: -1.521 local terms energy: -143.222110 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -370.832354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.832354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.914852 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -108.944 Base-Backbone interact. energy: 5.240 local terms energy: -132.555491 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.082 (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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -301.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.651304 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -79.377 Base-Backbone interact. energy: 0.515 local terms energy: -117.182841 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -355.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365453 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -99.234 Base-Backbone interact. energy: -1.186 local terms energy: -125.919491 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -549.416450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510601 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.077 local terms energy: -171.228393 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -556.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456898 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.059 local terms energy: -182.392703 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -510.747643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118126 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -153.877 Base-Backbone interact. energy: -1.211 local terms energy: -169.304225 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -458.577716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.577716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.170380 (E_RNA) where: Base-Base interactions energy: -303.352 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.823 local terms energy: -154.995434 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -37.728 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -471.348017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.591501 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.265 local terms energy: -153.673944 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -443.987755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.987755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096845 (E_RNA) where: Base-Base interactions energy: -294.587 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.350 local terms energy: -149.159296 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -361.273336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.273336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.383625 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.272 local terms energy: -128.475764 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -346.939810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.939810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.089761 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -93.143 Base-Backbone interact. energy: -1.064 local terms energy: -116.667436 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -342.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565415 (E_RNA) where: Base-Base interactions energy: -210.790 where: short stacking energy: -88.220 Base-Backbone interact. energy: 0.027 local terms energy: -131.802407 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -305.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.302580 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.827 local terms energy: -118.487176 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -546.093296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594430 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -160.623 Base-Backbone interact. energy: -1.142 local terms energy: -172.387071 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -553.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248293 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.216 local terms energy: -175.596459 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -516.788931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913781 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -153.384 Base-Backbone interact. energy: -1.352 local terms energy: -154.003029 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -497.800533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.040584 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.513 local terms energy: -165.261517 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -435.534177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.534177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.140287 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.336 local terms energy: -151.311623 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -444.985290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.780060 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.347 local terms energy: -155.170852 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -354.079492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.202837 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -112.118 Base-Backbone interact. energy: 1.231 local terms energy: -124.725325 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -343.990494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.990494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.800668 (E_RNA) where: Base-Base interactions energy: -223.685 where: short stacking energy: -93.661 Base-Backbone interact. energy: -1.830 local terms energy: -119.285743 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -299.915406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.051594 (E_RNA) where: Base-Base interactions energy: -178.472 where: short stacking energy: -90.561 Base-Backbone interact. energy: 0.613 local terms energy: -122.192709 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -307.532331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.669037 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -88.128 Base-Backbone interact. energy: 0.034 local terms energy: -112.533518 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -564.311364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813891 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -157.573 Base-Backbone interact. energy: -1.287 local terms energy: -183.787890 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -543.600305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812914 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.314 local terms energy: -166.369710 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -498.663862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.041219 (E_RNA) where: Base-Base interactions energy: -341.612 where: short stacking energy: -130.467 Base-Backbone interact. energy: 0.138 local terms energy: -157.567868 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -480.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645590 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -135.971 Base-Backbone interact. energy: 0.163 local terms energy: -153.217453 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -456.384767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.384767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631097 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -130.105 Base-Backbone interact. energy: 1.009 local terms energy: -157.889876 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -446.457939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.457939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304970 (E_RNA) where: Base-Base interactions energy: -314.974 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.070 local terms energy: -132.260472 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -349.961339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039928 (E_RNA) where: Base-Base interactions energy: -214.958 where: short stacking energy: -100.072 Base-Backbone interact. energy: 0.240 local terms energy: -135.321774 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.079 (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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -354.048190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.048190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415342 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.398 local terms energy: -136.421203 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -315.074803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.074803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.450019 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -83.255 Base-Backbone interact. energy: -1.297 local terms energy: -125.189232 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -299.358639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.358639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.531262 (E_RNA) where: Base-Base interactions energy: -183.472 where: short stacking energy: -89.387 Base-Backbone interact. energy: 0.946 local terms energy: -117.004826 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -553.103837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.605420 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.446 local terms energy: -175.040694 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -520.162213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.162213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.527069 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.144 local terms energy: -168.501223 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -530.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777427 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.527 local terms energy: -156.393177 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -480.793913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058887 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.741 local terms energy: -140.827961 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -31.711 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -433.103731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.103731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.420030 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.801 local terms energy: -144.403945 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -453.006601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.006601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165391 (E_RNA) where: Base-Base interactions energy: -294.004 where: short stacking energy: -126.729 Base-Backbone interact. energy: -0.789 local terms energy: -158.373160 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -396.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.715852 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -118.968 Base-Backbone interact. energy: 1.192 local terms energy: -131.778898 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -309.783091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.104185 (E_RNA) where: Base-Base interactions energy: -197.058 where: short stacking energy: -102.493 Base-Backbone interact. energy: -1.263 local terms energy: -111.783221 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -303.279556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.279556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.496751 (E_RNA) where: Base-Base interactions energy: -181.444 where: short stacking energy: -83.728 Base-Backbone interact. energy: 0.561 local terms energy: -122.613818 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -307.056500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.056500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615835 (E_RNA) where: Base-Base interactions energy: -193.986 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.879 local terms energy: -112.750510 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -29.504 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -544.040148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572996 (E_RNA) where: Base-Base interactions energy: -373.079 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.451 local terms energy: -171.043051 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -521.638508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.638508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715241 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.039 local terms energy: -158.764379 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -532.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.261283 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -157.299 Base-Backbone interact. energy: -1.021 local terms energy: -168.533795 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -459.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540743 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.641 local terms energy: -157.495700 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -463.062836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513513 (E_RNA) where: Base-Base interactions energy: -306.479 where: short stacking energy: -133.544 Base-Backbone interact. energy: -0.413 local terms energy: -156.621346 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -391.835194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.835194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088531 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.847 local terms energy: -131.453289 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -338.100061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544924 (E_RNA) where: Base-Base interactions energy: -213.677 where: short stacking energy: -104.093 Base-Backbone interact. energy: -1.054 local terms energy: -123.813872 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -344.560243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563094 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.892 local terms energy: -110.426099 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -307.677849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.677849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.899688 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -79.620 Base-Backbone interact. energy: 0.069 local terms energy: -108.622929 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -322.219385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.219385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.642955 (E_RNA) where: Base-Base interactions energy: -211.842 where: short stacking energy: -81.904 Base-Backbone interact. energy: -0.509 local terms energy: -110.292262 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -24.780 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -552.023180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134111 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.269 local terms energy: -180.746553 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -527.784225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392275 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -146.005 Base-Backbone interact. energy: 3.669 local terms energy: -169.520668 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -532.484382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586645 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.352 local terms energy: -162.066792 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -42.587 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -471.619648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990980 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.937 local terms energy: -165.201614 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -47.162 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -451.085996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.085996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.686572 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.175 local terms energy: -151.569176 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -423.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.346855 (E_RNA) where: Base-Base interactions energy: -275.490 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.637 local terms energy: -147.219986 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -402.849016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.849016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.404457 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -120.100 Base-Backbone interact. energy: -1.205 local terms energy: -150.366405 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -343.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921422 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.320 local terms energy: -130.440437 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -344.032127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.032127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.376602 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -107.831 Base-Backbone interact. energy: -1.065 local terms energy: -122.911637 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.657 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -322.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.105678 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.136 local terms energy: -115.384356 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -531.736788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043466 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -153.439 Base-Backbone interact. energy: -1.061 local terms energy: -168.729773 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -46.352 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -533.564189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275904 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -167.327 Base-Backbone interact. energy: 1.632 local terms energy: -159.002501 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -515.725198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284395 (E_RNA) where: Base-Base interactions energy: -359.345 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.217 local terms energy: -156.721805 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -47.222 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -454.330107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.430371 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.000 local terms energy: -151.448015 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -468.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292614 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.065 local terms energy: -167.991499 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -405.429039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.429039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.668498 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.143 local terms energy: -133.461842 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -358.159027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.368268 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.793 local terms energy: -129.112234 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -24.957 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -368.081688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.679899 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.132 local terms energy: -136.057770 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -362.420025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.879398 (E_RNA) where: Base-Base interactions energy: -221.277 where: short stacking energy: -96.437 Base-Backbone interact. energy: -1.062 local terms energy: -140.539801 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -296.054886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.054886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.325550 (E_RNA) where: Base-Base interactions energy: -169.315 where: short stacking energy: -75.590 Base-Backbone interact. energy: -1.614 local terms energy: -125.395934 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -18.049 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -538.220413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.393877 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -158.391 Base-Backbone interact. energy: 0.079 local terms energy: -167.486260 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -533.909269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547576 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -168.414 Base-Backbone interact. energy: 0.135 local terms energy: -169.642205 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -524.028177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350071 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.419 local terms energy: -164.837205 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -438.038964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.038964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.265981 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.678 local terms energy: -153.802812 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -32.424 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -456.161106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.161106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.313123 (E_RNA) where: Base-Base interactions energy: -294.562 where: short stacking energy: -124.263 Base-Backbone interact. energy: 0.742 local terms energy: -162.493610 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -383.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.258544 (E_RNA) where: Base-Base interactions energy: -240.305 where: short stacking energy: -109.276 Base-Backbone interact. energy: 0.171 local terms energy: -144.124506 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -412.399442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.399442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476421 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.524 local terms energy: -142.483736 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -387.633386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455879 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -111.557 Base-Backbone interact. energy: 0.945 local terms energy: -141.531678 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -34.418 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -313.975991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.148222 (E_RNA) where: Base-Base interactions energy: -181.628 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.148 local terms energy: -132.372130 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -330.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.783797 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -92.961 Base-Backbone interact. energy: 0.385 local terms energy: -109.933681 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.032 (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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -532.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663338 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -160.797 Base-Backbone interact. energy: -1.824 local terms energy: -171.357723 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.412 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -523.441170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508732 (E_RNA) where: Base-Base interactions energy: -350.414 where: short stacking energy: -150.461 Base-Backbone interact. energy: 1.406 local terms energy: -174.500534 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -534.553141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622266 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -148.582 Base-Backbone interact. energy: -1.040 local terms energy: -163.473748 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -450.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325285 (E_RNA) where: Base-Base interactions energy: -285.063 where: short stacking energy: -113.680 Base-Backbone interact. energy: -1.203 local terms energy: -166.059172 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -41.110 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -426.008842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.008842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053906 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -133.419 Base-Backbone interact. energy: -1.115 local terms energy: -152.831605 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -428.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.852123 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.153 local terms energy: -147.241659 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -35.555 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -399.801924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.801924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.393088 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -123.359 Base-Backbone interact. energy: 0.306 local terms energy: -148.673818 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -380.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744035 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -113.397 Base-Backbone interact. energy: 0.706 local terms energy: -124.220219 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -331.310013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.310013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706585 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -90.974 Base-Backbone interact. energy: 3.112 local terms energy: -123.805879 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.364 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -305.805015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.805015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.168798 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.800 local terms energy: -115.145383 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -11.171 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -543.707256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372931 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.805 local terms energy: -177.863338 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -54.060 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -540.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408312 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.839 local terms energy: -175.551082 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -532.079134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438355 (E_RNA) where: Base-Base interactions energy: -349.526 where: short stacking energy: -162.048 Base-Backbone interact. energy: -2.531 local terms energy: -180.380536 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -54.967 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -448.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642661 (E_RNA) where: Base-Base interactions energy: -278.688 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.025 local terms energy: -169.929918 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -465.379908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.379908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.776111 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.241 local terms energy: -160.716850 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -445.881977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.083582 (E_RNA) where: Base-Base interactions energy: -293.441 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.086 local terms energy: -152.556914 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -385.686540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.686540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748889 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -105.605 Base-Backbone interact. energy: 0.161 local terms energy: -149.368629 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -328.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.222707 (E_RNA) where: Base-Base interactions energy: -194.044 where: short stacking energy: -86.903 Base-Backbone interact. energy: -1.281 local terms energy: -133.897707 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -372.671408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.643079 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.561 local terms energy: -127.688623 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -30.480 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -305.471848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566092 (E_RNA) where: Base-Base interactions energy: -188.855 where: short stacking energy: -84.011 Base-Backbone interact. energy: -1.383 local terms energy: -115.327795 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -543.291545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859641 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -154.529 Base-Backbone interact. energy: -1.171 local terms energy: -168.253642 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -45.386 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: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -517.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549939 (E_RNA) where: Base-Base interactions energy: -356.018 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.730 local terms energy: -160.801934 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -516.234939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809511 (E_RNA) where: Base-Base interactions energy: -345.988 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.406 local terms energy: -170.415243 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -441.744037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.842211 (E_RNA) where: Base-Base interactions energy: -272.739 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.466 local terms energy: -168.637476 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.290 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -463.399237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.399237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.743749 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.957 local terms energy: -163.203765 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -431.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.144044 (E_RNA) where: Base-Base interactions energy: -287.781 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.609 local terms energy: -143.753300 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -384.006850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287844 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -108.405 Base-Backbone interact. energy: 2.905 local terms energy: -140.430907 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -349.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.155647 (E_RNA) where: Base-Base interactions energy: -214.071 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.587 local terms energy: -134.497937 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -30.303 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -343.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.070282 (E_RNA) where: Base-Base interactions energy: -220.348 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.106 local terms energy: -123.616401 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -363.100750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.122286 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.434 local terms energy: -119.943098 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -529.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528954 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -154.933 Base-Backbone interact. energy: -1.027 local terms energy: -166.541894 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -526.498142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577917 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.034 local terms energy: -172.640777 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -519.848300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035329 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.359 local terms energy: -164.447480 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -37.546 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -455.356291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.356291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731468 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.271 local terms energy: -158.036487 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -452.541784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.541784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.609369 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.174 local terms energy: -155.439379 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -449.541915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.541915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.825495 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.222 local terms energy: -145.673035 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -35.484 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: 143 Temperature: 1.200000 Total energy: -380.655998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.671298 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.345 local terms energy: -136.682559 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -354.453330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.550944 (E_RNA) where: Base-Base interactions energy: -219.668 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.703 local terms energy: -134.180570 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -19.093 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -295.672637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.706680 (E_RNA) where: Base-Base interactions energy: -176.265 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.155 local terms energy: -119.285953 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -312.113369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637483 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.410 local terms energy: -119.920389 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -556.448808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557416 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.418 local terms energy: -168.053055 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -528.013085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116405 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.268 local terms energy: -173.139757 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.103 (S_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: -534.994622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.994622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429732 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.534 local terms energy: -158.149613 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -430.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.406066 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -126.838 Base-Backbone interact. energy: 0.785 local terms energy: -165.359192 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -38.907 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -445.389280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.389280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.637697 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.220 local terms energy: -152.739945 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -42.250 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -438.696727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.976572 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.871 local terms energy: -151.560764 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -389.720878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928190 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -123.861 Base-Backbone interact. energy: 0.003 local terms energy: -144.761784 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -351.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391112 (E_RNA) where: Base-Base interactions energy: -229.314 where: short stacking energy: -112.433 Base-Backbone interact. energy: -1.504 local terms energy: -120.573202 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -320.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.809077 (E_RNA) where: Base-Base interactions energy: -187.556 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.432 local terms energy: -133.684509 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -303.666037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.716170 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.769 local terms energy: -114.988905 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.050 (S_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: 145 Temperature: 0.900000 Total energy: -540.662360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.662360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793016 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -151.870 Base-Backbone interact. energy: 1.722 local terms energy: -168.025090 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -549.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216796 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -167.942 Base-Backbone interact. energy: -1.231 local terms energy: -163.547196 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -512.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.686271 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.313 local terms energy: -163.153925 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -420.264646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.264646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.198068 (E_RNA) where: Base-Base interactions energy: -262.277 where: short stacking energy: -133.178 Base-Backbone interact. energy: -1.057 local terms energy: -157.864284 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -449.299592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.299592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637888 (E_RNA) where: Base-Base interactions energy: -292.675 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.123 local terms energy: -156.840672 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -440.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251909 (E_RNA) where: Base-Base interactions energy: -299.850 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.511 local terms energy: -140.891482 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -398.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504039 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -121.473 Base-Backbone interact. energy: 0.132 local terms energy: -143.483173 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -34.322 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -380.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.919183 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -121.283 Base-Backbone interact. energy: 3.087 local terms energy: -143.084739 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.089 (S_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: 145 Temperature: 1.300000 Total energy: -346.042183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.042183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200884 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.171 local terms energy: -137.201373 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -297.902755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.902755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.241389 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.794 local terms energy: -118.414450 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -549.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135673 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.776 local terms energy: -178.849817 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -532.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081356 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.920 local terms energy: -165.745329 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -518.788997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183638 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.497 local terms energy: -172.126530 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.439 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: 146 Temperature: 1.050000 Total energy: -431.051255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124862 (E_RNA) where: Base-Base interactions energy: -282.770 where: short stacking energy: -136.774 Base-Backbone interact. energy: 2.017 local terms energy: -150.372268 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -436.951577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.951577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.167160 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.089 local terms energy: -165.347232 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -437.720853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.765152 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -131.496 Base-Backbone interact. energy: 0.388 local terms energy: -147.264268 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -375.608024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.608024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849338 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -117.418 Base-Backbone interact. energy: -1.442 local terms energy: -122.772945 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -393.112222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703708 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.719 local terms energy: -147.929830 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -375.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.525333 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.466 local terms energy: -140.404522 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -307.931413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.931413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019750 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.142 local terms energy: -124.137696 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -557.369259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034941 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -154.143 Base-Backbone interact. energy: -1.114 local terms energy: -176.599839 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -44.339 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -526.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916177 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.392 local terms energy: -167.337571 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.065 (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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -519.087850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300492 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.572 local terms energy: -162.205400 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -475.051214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091368 (E_RNA) where: Base-Base interactions energy: -310.299 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.062 local terms energy: -164.730507 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -441.190367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.190367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.973076 (E_RNA) where: Base-Base interactions energy: -283.776 where: short stacking energy: -136.447 Base-Backbone interact. energy: -1.474 local terms energy: -156.722920 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -411.522004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.522004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.603791 (E_RNA) where: Base-Base interactions energy: -273.440 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.259 local terms energy: -137.904483 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -391.101194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.904154 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.342 local terms energy: -133.868255 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -338.668869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.668869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.156154 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -94.245 Base-Backbone interact. energy: -1.141 local terms energy: -113.365085 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -23.678 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -367.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.579087 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.024 local terms energy: -133.390055 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -28.879 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -301.159607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.159607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.437479 (E_RNA) where: Base-Base interactions energy: -169.623 where: short stacking energy: -79.817 Base-Backbone interact. energy: -1.155 local terms energy: -130.658564 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -14.759 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: 148 Temperature: 0.900000 Total energy: -538.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953872 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -152.630 Base-Backbone interact. energy: 0.335 local terms energy: -163.826149 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -536.861259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178126 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.067 local terms energy: -165.084757 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -531.223405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.812075 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -147.822 Base-Backbone interact. energy: -1.737 local terms energy: -177.163985 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -449.738684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.738684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.738684 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.769 local terms energy: -160.841212 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -432.712579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.712579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.752508 (E_RNA) where: Base-Base interactions energy: -289.273 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.491 local terms energy: -142.988818 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -427.572230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.572230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.916622 (E_RNA) where: Base-Base interactions energy: -281.996 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.058 local terms energy: -145.862134 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -39.053 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -418.374428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.374428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.238810 (E_RNA) where: Base-Base interactions energy: -276.888 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.285 local terms energy: -142.066117 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -332.439413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.439413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134918 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -93.509 Base-Backbone interact. energy: -2.525 local terms energy: -123.772493 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -355.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789929 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -98.785 Base-Backbone interact. energy: -2.428 local terms energy: -131.664763 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -335.149062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.149062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.666278 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.779 local terms energy: -119.629835 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -515.698951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.129144 (E_RNA) where: Base-Base interactions energy: -360.328 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.605 local terms energy: -155.196182 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -31.747 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -533.963415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241408 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -153.244 Base-Backbone interact. energy: -3.051 local terms energy: -167.999161 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -521.595214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.829913 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -153.148 Base-Backbone interact. energy: 0.218 local terms energy: -163.502686 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.825 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -456.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.047711 (E_RNA) where: Base-Base interactions energy: -300.686 where: short stacking energy: -129.933 Base-Backbone interact. energy: 1.074 local terms energy: -157.435629 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -414.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.917980 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -116.504 Base-Backbone interact. energy: -0.526 local terms energy: -149.339767 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -432.982707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061071 (E_RNA) where: Base-Base interactions energy: -276.992 where: short stacking energy: -117.053 Base-Backbone interact. energy: 1.265 local terms energy: -157.334372 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -378.966149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.044174 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.351 local terms energy: -131.696364 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -340.341440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.341440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242148 (E_RNA) where: Base-Base interactions energy: -214.314 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.584 local terms energy: -126.343432 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -322.546468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.546468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.866587 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -78.384 Base-Backbone interact. energy: 0.355 local terms energy: -113.839131 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -330.340340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.812113 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.183 local terms energy: -134.169700 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -548.106707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.290878 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -156.888 Base-Backbone interact. energy: -1.239 local terms energy: -169.112102 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -525.376437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871692 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.800 local terms energy: -170.442727 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -536.144042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273948 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -145.264 Base-Backbone interact. energy: 0.396 local terms energy: -168.494331 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -456.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.320443 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.233 local terms energy: -145.331315 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.053 (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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -409.618972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.618972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820030 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -129.301 Base-Backbone interact. energy: 0.637 local terms energy: -147.631339 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -35.870 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -425.639351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.639351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796393 (E_RNA) where: Base-Base interactions energy: -286.341 where: short stacking energy: -115.895 Base-Backbone interact. energy: 1.534 local terms energy: -140.988658 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -380.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480998 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -116.844 Base-Backbone interact. energy: 0.470 local terms energy: -139.673590 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -315.521295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.569956 (E_RNA) where: Base-Base interactions energy: -194.941 where: short stacking energy: -96.590 Base-Backbone interact. energy: -1.485 local terms energy: -119.144035 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -328.614418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.614418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.631182 (E_RNA) where: Base-Base interactions energy: -217.094 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.720 local terms energy: -110.816892 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.017 (S_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: 150 Temperature: 1.350000 Total energy: -339.107758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.107758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.558843 (E_RNA) where: Base-Base interactions energy: -209.592 where: short stacking energy: -95.352 Base-Backbone interact. energy: 0.296 local terms energy: -130.262878 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -21.248 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -559.819243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220632 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.799 local terms energy: -181.043933 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -525.036139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670862 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.238 local terms energy: -167.427697 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -511.142338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.142338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.022190 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.871 local terms energy: -163.184019 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -46.451 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -487.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387405 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -134.449 Base-Backbone interact. energy: 1.354 local terms energy: -165.430426 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -43.952 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -467.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966966 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.494 local terms energy: -152.620977 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -401.410430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.410430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.270310 (E_RNA) where: Base-Base interactions energy: -245.568 where: short stacking energy: -121.961 Base-Backbone interact. energy: 0.717 local terms energy: -157.419388 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -398.494787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.494787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.647382 (E_RNA) where: Base-Base interactions energy: -268.696 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.204 local terms energy: -129.747833 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -354.585114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761648 (E_RNA) where: Base-Base interactions energy: -230.356 where: short stacking energy: -107.768 Base-Backbone interact. energy: 5.559 local terms energy: -129.964305 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.812 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -343.711064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.517661 (E_RNA) where: Base-Base interactions energy: -222.836 where: short stacking energy: -101.378 Base-Backbone interact. energy: 0.115 local terms energy: -121.796015 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -24.183 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -301.977459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.406245 (E_RNA) where: Base-Base interactions energy: -185.453 where: short stacking energy: -84.599 Base-Backbone interact. energy: 3.356 local terms energy: -120.309097 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -530.194132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.757875 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.272 local terms energy: -160.477405 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -547.379410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.379410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389367 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -161.851 Base-Backbone interact. energy: 0.130 local terms energy: -166.485275 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.010 (S_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: 152 Temperature: 1.000000 Total energy: -498.919690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.919690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.140561 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.996 local terms energy: -171.755625 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -42.255 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -515.048711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802154 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.159 local terms energy: -177.087360 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -438.594520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.649041 (E_RNA) where: Base-Base interactions energy: -291.318 where: short stacking energy: -143.218 Base-Backbone interact. energy: 1.386 local terms energy: -148.717784 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -413.152465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.152465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.349547 (E_RNA) where: Base-Base interactions energy: -284.088 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.130 local terms energy: -129.131518 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -395.839376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.839376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982972 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.770 local terms energy: -140.187350 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -360.739987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.739987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.026744 (E_RNA) where: Base-Base interactions energy: -221.632 where: short stacking energy: -96.980 Base-Backbone interact. energy: -1.131 local terms energy: -138.264410 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -316.894090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.894090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.941151 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -82.149 Base-Backbone interact. energy: 2.006 local terms energy: -120.432249 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.047 (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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -301.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.269393 (E_RNA) where: Base-Base interactions energy: -173.756 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.447 local terms energy: -127.066081 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -536.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983680 (E_RNA) where: Base-Base interactions energy: -364.630 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.190 local terms energy: -172.163343 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -535.856142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214218 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -144.599 Base-Backbone interact. energy: 1.001 local terms energy: -172.310925 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -527.658406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338974 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.905 local terms energy: -166.013323 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -510.097381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617102 (E_RNA) where: Base-Base interactions energy: -340.766 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.512 local terms energy: -169.339524 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -448.544706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839993 (E_RNA) where: Base-Base interactions energy: -305.757 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.295 local terms energy: -142.787560 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -418.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.864640 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.360 local terms energy: -136.585099 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -413.821513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.821513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.849061 (E_RNA) where: Base-Base interactions energy: -283.418 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.924 local terms energy: -130.507529 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -351.852832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.852832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.715507 (E_RNA) where: Base-Base interactions energy: -213.765 where: short stacking energy: -105.983 Base-Backbone interact. energy: 0.060 local terms energy: -139.010828 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -312.735522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.735522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992373 (E_RNA) where: Base-Base interactions energy: -185.798 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.163 local terms energy: -127.031603 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -320.791210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.791210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930241 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.588 local terms energy: -121.101873 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -543.954716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.954716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583165 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -151.344 Base-Backbone interact. energy: -1.172 local terms energy: -173.631464 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.439 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -555.534995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035867 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.350 local terms energy: -167.913200 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -539.929422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302156 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.160 local terms energy: -167.239022 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -475.934689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.105835 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.339 local terms energy: -159.903818 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -35.813 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -471.116097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.808536 (E_RNA) where: Base-Base interactions energy: -306.398 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.169 local terms energy: -165.240684 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -42.702 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -428.302734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.302734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.671472 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.211 local terms energy: -145.225461 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -35.486 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -381.654774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079484 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.386 local terms energy: -126.258798 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -327.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321838 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -98.606 Base-Backbone interact. energy: 2.268 local terms energy: -132.673912 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -17.860 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -299.829812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.829812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.436391 (E_RNA) where: Base-Base interactions energy: -182.593 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.536 local terms energy: -117.307397 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -336.016244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.469563 (E_RNA) where: Base-Base interactions energy: -223.439 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.103 local terms energy: -112.927092 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -18.929 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -542.857185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.439260 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.821 local terms energy: -178.679674 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -45.783 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -541.968319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604040 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -168.350 Base-Backbone interact. energy: 0.916 local terms energy: -157.094159 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -532.638686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.176921 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.282 local terms energy: -173.142974 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -42.755 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -471.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.409111 (E_RNA) where: Base-Base interactions energy: -315.329 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.049 local terms energy: -157.030783 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -408.683114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.683114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272281 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.479 local terms energy: -136.943695 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -430.245813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.245813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.375391 (E_RNA) where: Base-Base interactions energy: -285.428 where: short stacking energy: -121.114 Base-Backbone interact. energy: -1.417 local terms energy: -143.529935 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -358.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157926 (E_RNA) where: Base-Base interactions energy: -228.540 where: short stacking energy: -99.087 Base-Backbone interact. energy: 0.483 local terms energy: -131.100911 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.515 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -357.405098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.405098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.213056 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -104.224 Base-Backbone interact. energy: 0.181 local terms energy: -128.068179 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -25.307 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -311.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.527284 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.366 local terms energy: -124.478603 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -15.450 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -278.893657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.923857 (E_RNA) where: Base-Base interactions energy: -165.149 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.165 local terms energy: -113.609097 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -537.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799014 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -152.379 Base-Backbone interact. energy: -1.982 local terms energy: -184.509928 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.060 (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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -519.682420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696435 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -145.214 Base-Backbone interact. energy: -1.380 local terms energy: -151.002597 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.014 (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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -522.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139664 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.252 local terms energy: -166.802844 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -41.738 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -461.188297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514191 (E_RNA) where: Base-Base interactions energy: -309.977 where: short stacking energy: -137.761 Base-Backbone interact. energy: 0.511 local terms energy: -152.047348 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -408.149806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.149806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.385263 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -123.319 Base-Backbone interact. energy: -1.314 local terms energy: -143.500290 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -35.144 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -415.914276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.914276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.948624 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.342 local terms energy: -143.574551 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.034 (S_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: 156 Temperature: 1.200000 Total energy: -355.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.461278 (E_RNA) where: Base-Base interactions energy: -236.983 where: short stacking energy: -109.139 Base-Backbone interact. energy: -1.000 local terms energy: -118.477911 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -331.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.062040 (E_RNA) where: Base-Base interactions energy: -224.309 where: short stacking energy: -102.667 Base-Backbone interact. energy: -1.145 local terms energy: -105.608475 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -315.859888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.011130 (E_RNA) where: Base-Base interactions energy: -192.640 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.592 local terms energy: -122.778828 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.151 (S_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: 156 Temperature: 1.350000 Total energy: -314.470044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.391972 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.216 local terms energy: -110.276995 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -525.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392135 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -153.762 Base-Backbone interact. energy: -1.814 local terms energy: -172.468399 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -530.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731043 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.117 local terms energy: -162.215072 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -520.872101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140243 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.145 local terms energy: -174.412209 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.155 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -472.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.603890 (E_RNA) where: Base-Base interactions energy: -297.736 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.162 local terms energy: -174.706258 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.053 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -430.179284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.179284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.750159 (E_RNA) where: Base-Base interactions energy: -284.440 where: short stacking energy: -128.083 Base-Backbone interact. energy: -0.302 local terms energy: -146.007915 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -389.359860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803441 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -111.127 Base-Backbone interact. energy: 0.694 local terms energy: -142.637099 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -376.543430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.633218 (E_RNA) where: Base-Base interactions energy: -240.994 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.120 local terms energy: -135.518608 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -349.273133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.662196 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.325 local terms energy: -133.281920 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -330.087552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.087552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209998 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -99.802 Base-Backbone interact. energy: 2.904 local terms energy: -118.498889 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -317.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.805316 (E_RNA) where: Base-Base interactions energy: -207.640 where: short stacking energy: -89.596 Base-Backbone interact. energy: 0.473 local terms energy: -110.639129 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -539.968187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.579873 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.596 local terms energy: -169.709032 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -517.018315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.018315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824308 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.997 local terms energy: -159.517193 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -534.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665901 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.197 local terms energy: -164.328676 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -476.257571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.257571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.476340 (E_RNA) where: Base-Base interactions energy: -303.458 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.319 local terms energy: -172.699575 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -420.987498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.987498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.578371 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.176 local terms energy: -149.618419 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -427.539776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.539776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.771262 (E_RNA) where: Base-Base interactions energy: -276.302 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.249 local terms energy: -151.718256 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -331.709412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.709412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137891 (E_RNA) where: Base-Base interactions energy: -193.724 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.689 local terms energy: -137.724637 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -345.648943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.648943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922666 (E_RNA) where: Base-Base interactions energy: -208.725 where: short stacking energy: -104.400 Base-Backbone interact. energy: 1.040 local terms energy: -138.237298 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -354.899643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.753314 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -94.841 Base-Backbone interact. energy: 0.519 local terms energy: -140.117920 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -351.810527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985538 (E_RNA) where: Base-Base interactions energy: -237.327 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.182 local terms energy: -114.475847 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -22.301 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -534.448903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589123 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -152.641 Base-Backbone interact. energy: -2.044 local terms energy: -171.553235 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -543.866907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067337 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.130 local terms energy: -174.896680 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -500.388538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448217 (E_RNA) where: Base-Base interactions energy: -339.659 where: short stacking energy: -150.398 Base-Backbone interact. energy: -1.027 local terms energy: -159.762541 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -476.117713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.117713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.277903 (E_RNA) where: Base-Base interactions energy: -310.829 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.116 local terms energy: -165.332123 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -439.671834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256136 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.308 local terms energy: -139.821125 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -36.113 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: 159 Temperature: 1.150000 Total energy: -417.487584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.487584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450236 (E_RNA) where: Base-Base interactions energy: -277.690 where: short stacking energy: -126.609 Base-Backbone interact. energy: 1.162 local terms energy: -141.922529 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -33.796 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -342.126757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.126757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.278463 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.627 local terms energy: -125.827119 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -361.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021105 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.001 local terms energy: -134.858826 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -330.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691190 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.433 local terms energy: -101.628803 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -321.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.343605 (E_RNA) where: Base-Base interactions energy: -197.025 where: short stacking energy: -84.117 Base-Backbone interact. energy: 0.150 local terms energy: -124.468453 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -543.744642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943086 (E_RNA) where: Base-Base interactions energy: -360.237 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.771 local terms energy: -182.934899 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -540.481228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974802 (E_RNA) where: Base-Base interactions energy: -353.805 where: short stacking energy: -145.844 Base-Backbone interact. energy: 0.447 local terms energy: -187.616707 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -506.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.312280 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.150 local terms energy: -170.844439 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.565 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -491.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634339 (E_RNA) where: Base-Base interactions energy: -324.820 where: short stacking energy: -140.862 Base-Backbone interact. energy: -1.796 local terms energy: -165.018251 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -441.940085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.940085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.264752 (E_RNA) where: Base-Base interactions energy: -288.599 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.365 local terms energy: -154.030939 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -400.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270041 (E_RNA) where: Base-Base interactions energy: -263.319 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.775 local terms energy: -136.175451 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -360.532938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596273 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.319 local terms energy: -142.040243 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -336.004574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.138281 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -90.602 Base-Backbone interact. energy: 0.058 local terms energy: -126.890372 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -309.442338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.567520 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -95.342 Base-Backbone interact. energy: 1.079 local terms energy: -130.146316 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -319.862616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.036604 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.048 local terms energy: -109.107696 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -19.090 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -528.026621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309569 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.979 local terms energy: -171.599532 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -561.478232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593432 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.355 local terms energy: -173.979145 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.115 (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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -533.737759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135787 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.246 local terms energy: -169.883759 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -467.541355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.541355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.273974 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.638 local terms energy: -151.699532 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -450.384795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644937 (E_RNA) where: Base-Base interactions energy: -295.437 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.614 local terms energy: -154.593726 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -388.479333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.479333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963632 (E_RNA) where: Base-Base interactions energy: -261.483 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.726 local terms energy: -126.754645 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -359.952148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.952148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.250347 (E_RNA) where: Base-Base interactions energy: -236.191 where: short stacking energy: -105.876 Base-Backbone interact. energy: 1.078 local terms energy: -125.137256 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -382.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.603733 (E_RNA) where: Base-Base interactions energy: -246.057 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.694 local terms energy: -135.852750 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -321.351682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.351682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583818 (E_RNA) where: Base-Base interactions energy: -180.880 where: short stacking energy: -82.158 Base-Backbone interact. energy: 0.193 local terms energy: -140.896430 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -326.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229970 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.281 local terms energy: -120.993693 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -22.576 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -554.552989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353265 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.363 local terms energy: -177.669719 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -521.624564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.624564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830499 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -159.018 Base-Backbone interact. energy: 1.405 local terms energy: -172.176088 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -478.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880216 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -141.972 Base-Backbone interact. energy: -1.101 local terms energy: -158.253734 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -517.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.604024 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.960 local terms energy: -160.840356 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -440.140925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.140925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.867088 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -122.553 Base-Backbone interact. energy: -1.406 local terms energy: -159.646656 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -39.504 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -417.686294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.686294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.153350 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.583 local terms energy: -143.758669 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -397.817694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.817694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.080185 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.161 local terms energy: -149.859151 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -367.739267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.739267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.156760 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -108.846 Base-Backbone interact. energy: -0.384 local terms energy: -136.643039 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -318.542821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.544420 (E_RNA) where: Base-Base interactions energy: -195.327 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.995 local terms energy: -122.222981 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -301.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.909722 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.397 local terms energy: -120.345791 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -545.210246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522080 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.086 local terms energy: -180.157166 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -529.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621316 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.691 local terms energy: -167.321335 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -496.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.851286 (E_RNA) where: Base-Base interactions energy: -324.328 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.137 local terms energy: -172.387045 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -44.501 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -506.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919593 (E_RNA) where: Base-Base interactions energy: -341.921 where: short stacking energy: -150.875 Base-Backbone interact. energy: 0.109 local terms energy: -165.107148 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -439.338519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.338519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.672336 (E_RNA) where: Base-Base interactions energy: -297.676 where: short stacking energy: -145.928 Base-Backbone interact. energy: 0.976 local terms energy: -142.971733 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.131 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -405.356149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.528274 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.325 local terms energy: -143.140387 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -387.976142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.473787 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -116.540 Base-Backbone interact. energy: -1.090 local terms energy: -145.586555 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -334.120736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694542 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.069 local terms energy: -122.978184 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -308.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.280217 (E_RNA) where: Base-Base interactions energy: -184.882 where: short stacking energy: -86.741 Base-Backbone interact. energy: 0.080 local terms energy: -123.478113 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -294.652951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.652951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.698761 (E_RNA) where: Base-Base interactions energy: -185.079 where: short stacking energy: -79.862 Base-Backbone interact. energy: 0.017 local terms energy: -109.637189 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.046 (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: 164 Temperature: 0.900000 Total energy: -552.919856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760844 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.233 local terms energy: -170.926777 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.219 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -505.027892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318745 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.602 local terms energy: -172.954015 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -516.408951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686145 (E_RNA) where: Base-Base interactions energy: -345.437 where: short stacking energy: -145.923 Base-Backbone interact. energy: 0.533 local terms energy: -171.783002 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -45.884 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -481.004681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136822 (E_RNA) where: Base-Base interactions energy: -310.057 where: short stacking energy: -140.352 Base-Backbone interact. energy: 1.443 local terms energy: -172.522469 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -45.212 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -448.324488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324488 (E_RNA) where: Base-Base interactions energy: -303.543 where: short stacking energy: -121.999 Base-Backbone interact. energy: 0.077 local terms energy: -144.858333 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -450.430509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.430509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.956922 (E_RNA) where: Base-Base interactions energy: -301.330 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.228 local terms energy: -149.398874 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.632 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -414.227026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.227026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.456160 (E_RNA) where: Base-Base interactions energy: -278.065 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.247 local terms energy: -136.143872 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -333.710369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.710369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.847296 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.300 local terms energy: -136.618681 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -333.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.543890 (E_RNA) where: Base-Base interactions energy: -199.597 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.808 local terms energy: -133.138782 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -25.858 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -290.042014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.042014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.454519 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.333 local terms energy: -109.563902 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -570.267828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.267828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547787 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.238 local terms energy: -180.985670 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -535.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.411152 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.425 local terms energy: -176.634038 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -478.395038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742409 (E_RNA) where: Base-Base interactions energy: -324.910 where: short stacking energy: -145.011 Base-Backbone interact. energy: -1.449 local terms energy: -152.383045 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -462.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651201 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.893 local terms energy: -158.960577 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -448.548668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.548668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.907214 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.941 local terms energy: -146.617026 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -40.418 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -433.963573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.963573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.030324 (E_RNA) where: Base-Base interactions energy: -293.879 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.472 local terms energy: -139.678686 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -391.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440175 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.167 local terms energy: -144.835691 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -352.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.175176 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -93.458 Base-Backbone interact. energy: 0.207 local terms energy: -128.786563 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -304.940645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.940645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224637 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.796 local terms energy: -124.834913 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -24.640 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -285.105510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.105510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.530654 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.617 local terms energy: -115.982926 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -13.618 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -531.979650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.979650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161347 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.462 local terms energy: -167.606906 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -531.451151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.451151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541779 (E_RNA) where: Base-Base interactions energy: -359.021 where: short stacking energy: -157.697 Base-Backbone interact. energy: 0.097 local terms energy: -172.617543 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.141 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -467.267184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.267184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.602679 (E_RNA) where: Base-Base interactions energy: -312.796 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.038 local terms energy: -154.768561 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -466.961113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.961113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.523780 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.840 local terms energy: -138.943414 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -30.502 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -485.039479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.663893 (E_RNA) where: Base-Base interactions energy: -334.959 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.855 local terms energy: -149.850414 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -440.505140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.966694 (E_RNA) where: Base-Base interactions energy: -290.604 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.561 local terms energy: -149.801733 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.454 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -393.521332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.521332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.597553 (E_RNA) where: Base-Base interactions energy: -247.254 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.249 local terms energy: -146.094493 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -347.991630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.991630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407481 (E_RNA) where: Base-Base interactions energy: -222.915 where: short stacking energy: -105.982 Base-Backbone interact. energy: -1.109 local terms energy: -124.383239 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -359.375393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535179 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -110.978 Base-Backbone interact. energy: 0.410 local terms energy: -129.060921 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -307.932169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080867 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.761 local terms energy: -122.389361 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -23.320 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -532.786476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126567 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.531 local terms energy: -181.084745 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -541.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967307 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -142.800 Base-Backbone interact. energy: -1.108 local terms energy: -160.294911 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -470.559668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771088 (E_RNA) where: Base-Base interactions energy: -307.749 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.716 local terms energy: -162.306517 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -38.203 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -507.723779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085021 (E_RNA) where: Base-Base interactions energy: -347.895 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.816 local terms energy: -159.374155 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -45.230 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -471.843394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977395 (E_RNA) where: Base-Base interactions energy: -320.586 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.556 local terms energy: -150.835606 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -453.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.825589 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.648 local terms energy: -147.957218 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -35.264 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -382.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.572019 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.302 local terms energy: -130.950399 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -20.795 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -329.056619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.056619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.353713 (E_RNA) where: Base-Base interactions energy: -205.873 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.128 local terms energy: -123.353043 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -20.026 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -316.877468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.877468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.687851 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.659 local terms energy: -120.449939 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -303.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.079321 (E_RNA) where: Base-Base interactions energy: -177.594 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.313 local terms energy: -126.172790 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -13.726 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -562.444204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724263 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -155.228 Base-Backbone interact. energy: -1.488 local terms energy: -171.614146 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -526.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680566 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.943 local terms energy: -174.228092 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -41.477 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -528.443203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035494 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -155.959 Base-Backbone interact. energy: -3.885 local terms energy: -161.807266 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -468.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.620179 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -130.201 Base-Backbone interact. energy: 1.116 local terms energy: -145.987082 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -490.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.241707 (E_RNA) where: Base-Base interactions energy: -328.836 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.324 local terms energy: -161.081499 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -434.614833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.614833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.825821 (E_RNA) where: Base-Base interactions energy: -287.621 where: short stacking energy: -129.495 Base-Backbone interact. energy: 0.383 local terms energy: -147.587984 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.741 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -344.743197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.743197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.129767 (E_RNA) where: Base-Base interactions energy: -209.435 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.125 local terms energy: -135.570079 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -351.416926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.416926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.334263 (E_RNA) where: Base-Base interactions energy: -219.913 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.292 local terms energy: -132.128757 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -31.056 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -318.299063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.399904 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.826 local terms energy: -110.919182 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -320.752873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848496 (E_RNA) where: Base-Base interactions energy: -208.757 where: short stacking energy: -99.984 Base-Backbone interact. energy: 0.495 local terms energy: -112.586289 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -556.748511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131933 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.074 local terms energy: -173.664547 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -537.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252111 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -140.446 Base-Backbone interact. energy: -1.069 local terms energy: -161.078769 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.001 (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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -502.143319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316951 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.358 local terms energy: -157.098275 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -46.930 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -494.967845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.985644 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -150.593 Base-Backbone interact. energy: -2.479 local terms energy: -166.707596 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -472.484418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.484418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.131533 (E_RNA) where: Base-Base interactions energy: -309.367 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.566 local terms energy: -163.198079 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -446.977988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.513091 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.143 local terms energy: -148.042803 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -365.547278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.547278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.646002 (E_RNA) where: Base-Base interactions energy: -220.511 where: short stacking energy: -100.432 Base-Backbone interact. energy: 1.005 local terms energy: -146.140647 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -319.017794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038020 (E_RNA) where: Base-Base interactions energy: -195.640 where: short stacking energy: -98.960 Base-Backbone interact. energy: 1.448 local terms energy: -124.846249 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.020 (S_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: 169 Temperature: 1.300000 Total energy: -329.162387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.162387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522378 (E_RNA) where: Base-Base interactions energy: -209.142 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.330 local terms energy: -120.049713 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -20.442 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -308.487470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.096012 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.123 local terms energy: -115.396054 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -555.726635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187700 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.130 local terms energy: -180.750889 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.067 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -533.041278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168613 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.426 local terms energy: -174.804589 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -511.779808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.779808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786064 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -151.226 Base-Backbone interact. energy: -1.862 local terms energy: -168.126893 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.006 (S_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: 170 Temperature: 1.050000 Total energy: -491.828065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.828065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.410484 (E_RNA) where: Base-Base interactions energy: -325.113 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.821 local terms energy: -166.476582 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -483.162113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.162113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217041 (E_RNA) where: Base-Base interactions energy: -329.355 where: short stacking energy: -143.714 Base-Backbone interact. energy: 1.033 local terms energy: -155.894453 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.851 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -450.466781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.474842 (E_RNA) where: Base-Base interactions energy: -286.695 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.383 local terms energy: -163.396150 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.008 (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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -369.302710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.527185 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -110.890 Base-Backbone interact. energy: 1.198 local terms energy: -131.633386 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -347.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.223691 (E_RNA) where: Base-Base interactions energy: -217.128 where: short stacking energy: -97.203 Base-Backbone interact. energy: 0.173 local terms energy: -130.269031 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -350.349911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052113 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.400 local terms energy: -130.075372 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -24.875 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -319.487290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.487290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.561277 (E_RNA) where: Base-Base interactions energy: -204.430 where: short stacking energy: -90.608 Base-Backbone interact. energy: 1.204 local terms energy: -116.335920 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -546.399971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627324 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.655 local terms energy: -174.902577 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -535.444226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.444226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732053 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -158.485 Base-Backbone interact. energy: 0.276 local terms energy: -168.775755 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -41.121 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -509.130539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.130539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214071 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.129 local terms energy: -158.821369 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -44.932 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -493.986386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.113705 (E_RNA) where: Base-Base interactions energy: -320.008 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.015 local terms energy: -174.091077 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -434.265057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.480095 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.455 local terms energy: -132.256199 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -481.517835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277858 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.203 local terms energy: -154.458323 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -46.471 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -351.843067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.843067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.948493 (E_RNA) where: Base-Base interactions energy: -217.730 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.246 local terms energy: -133.972286 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -368.778587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.880958 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -102.775 Base-Backbone interact. energy: -1.095 local terms energy: -137.853114 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -29.439 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -308.077703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.077703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.456333 (E_RNA) where: Base-Base interactions energy: -183.487 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.153 local terms energy: -124.816150 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -307.991779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.991779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.659383 (E_RNA) where: Base-Base interactions energy: -190.626 where: short stacking energy: -74.145 Base-Backbone interact. energy: 0.278 local terms energy: -118.311691 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -12.004 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -550.060595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466314 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.146 local terms energy: -168.255719 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -522.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004986 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.351 local terms energy: -179.641049 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -516.520549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.520549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537109 (E_RNA) where: Base-Base interactions energy: -352.126 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.810 local terms energy: -163.600518 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -457.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.181234 (E_RNA) where: Base-Base interactions energy: -298.963 where: short stacking energy: -133.649 Base-Backbone interact. energy: -1.219 local terms energy: -156.999470 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -468.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.385521 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.941 local terms energy: -152.409618 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -429.060619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.060619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.447794 (E_RNA) where: Base-Base interactions energy: -289.264 where: short stacking energy: -114.934 Base-Backbone interact. energy: 0.464 local terms energy: -140.647808 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.121 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -374.218715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.403540 (E_RNA) where: Base-Base interactions energy: -244.277 where: short stacking energy: -107.358 Base-Backbone interact. energy: 1.342 local terms energy: -131.468495 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -366.847860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868091 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -104.547 Base-Backbone interact. energy: 0.519 local terms energy: -134.596662 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -27.674 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -329.214952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.565563 (E_RNA) where: Base-Base interactions energy: -207.191 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.292 local terms energy: -122.082653 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -16.997 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -324.873633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.873633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.975014 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.217 local terms energy: -127.461698 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -550.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437991 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.179 local terms energy: -163.484180 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -515.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562073 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -156.341 Base-Backbone interact. energy: 1.428 local terms energy: -161.532243 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -513.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.909728 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -159.485 Base-Backbone interact. energy: 0.159 local terms energy: -157.282960 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -499.855790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.855790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626036 (E_RNA) where: Base-Base interactions energy: -340.907 where: short stacking energy: -160.112 Base-Backbone interact. energy: 2.007 local terms energy: -161.725851 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -440.226756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.308727 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -130.971 Base-Backbone interact. energy: 1.438 local terms energy: -156.690040 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -452.313388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.313388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.563518 (E_RNA) where: Base-Base interactions energy: -304.004 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.647 local terms energy: -147.912401 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -403.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.735032 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.603 local terms energy: -147.135327 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -316.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.934494 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.554 local terms energy: -110.755602 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -367.378552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.378552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.800583 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -109.567 Base-Backbone interact. energy: 2.015 local terms energy: -134.694401 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -22.198 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -301.927277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.242734 (E_RNA) where: Base-Base interactions energy: -181.575 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.548 local terms energy: -120.119591 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -546.778900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212948 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.448 local terms energy: -168.963508 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -536.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568683 (E_RNA) where: Base-Base interactions energy: -371.318 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.152 local terms energy: -165.098528 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -508.143668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693151 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.819 local terms energy: -155.549123 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -509.558954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.558954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706140 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.450 local terms energy: -171.971623 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -451.118387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.118387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.218758 (E_RNA) where: Base-Base interactions energy: -287.955 where: short stacking energy: -135.986 Base-Backbone interact. energy: -2.226 local terms energy: -161.038520 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.100 (S_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: 174 Temperature: 1.150000 Total energy: -414.279068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.279068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.669381 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.216 local terms energy: -141.756553 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -395.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530117 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -120.758 Base-Backbone interact. energy: 0.150 local terms energy: -139.704230 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -334.302205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.302205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.414662 (E_RNA) where: Base-Base interactions energy: -213.577 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.390 local terms energy: -120.447924 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -349.576547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.876418 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -107.874 Base-Backbone interact. energy: -0.885 local terms energy: -118.681250 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -332.713421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.713421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.928631 (E_RNA) where: Base-Base interactions energy: -221.683 where: short stacking energy: -104.390 Base-Backbone interact. energy: -1.043 local terms energy: -110.203092 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -552.204607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349095 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.629 local terms energy: -177.346349 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -548.747136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905687 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.235 local terms energy: -163.004657 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -531.803932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982829 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.095 local terms energy: -169.266196 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -497.846511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.846511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867901 (E_RNA) where: Base-Base interactions energy: -331.327 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.974 local terms energy: -165.566837 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.021 (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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -459.633933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.895724 (E_RNA) where: Base-Base interactions energy: -297.351 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.836 local terms energy: -161.709348 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -403.178377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.178377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.371143 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -118.739 Base-Backbone interact. energy: -1.038 local terms energy: -138.306204 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -360.211116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.211116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300257 (E_RNA) where: Base-Base interactions energy: -235.333 where: short stacking energy: -127.251 Base-Backbone interact. energy: 0.031 local terms energy: -124.997736 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -331.022687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.022687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077322 (E_RNA) where: Base-Base interactions energy: -188.449 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.629 local terms energy: -142.000208 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -351.501724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.501724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613822 (E_RNA) where: Base-Base interactions energy: -216.732 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.765 local terms energy: -134.117325 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -324.779494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082678 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -94.591 Base-Backbone interact. energy: -1.090 local terms energy: -115.843787 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -551.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463608 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -151.559 Base-Backbone interact. energy: -1.294 local terms energy: -166.296770 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -545.747591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925990 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.995 local terms energy: -168.584637 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -533.307608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.307608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771455 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.140 local terms energy: -169.637532 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -472.533623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861238 (E_RNA) where: Base-Base interactions energy: -334.600 where: short stacking energy: -141.454 Base-Backbone interact. energy: 1.558 local terms energy: -139.819394 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -475.471492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.471492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891480 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.898 local terms energy: -158.515611 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -411.745783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.745783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.914924 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.096 local terms energy: -147.723487 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -365.027119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.027119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.076908 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.115 local terms energy: -138.537271 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.050 (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: 176 Temperature: 1.250000 Total energy: -340.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828499 (E_RNA) where: Base-Base interactions energy: -212.765 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.508 local terms energy: -127.556236 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.005 (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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -323.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.357509 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.104 local terms energy: -113.220464 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -16.254 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -327.004176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.004176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.276081 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.195 local terms energy: -120.319824 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -553.687500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.930269 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -150.294 Base-Backbone interact. energy: 0.347 local terms energy: -164.830079 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -543.072815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.639808 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.689 local terms energy: -168.787129 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -519.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616171 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.459 local terms energy: -157.477798 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -459.785881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.785881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.895947 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.748 local terms energy: -149.079121 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -498.488385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956444 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.160 local terms energy: -142.866053 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -431.277181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.591799 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -127.871 Base-Backbone interact. energy: 0.112 local terms energy: -153.336184 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -413.247768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.247768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.301808 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.188 local terms energy: -147.023456 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -333.948042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.948042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062671 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.220 local terms energy: -137.321500 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.115 (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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -336.556906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.556906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.837652 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.241 local terms energy: -124.018453 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -330.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.046175 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.036 local terms energy: -120.713015 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.530 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -544.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221304 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.427 local terms energy: -169.570818 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -554.687353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048414 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -155.348 Base-Backbone interact. energy: -2.631 local terms energy: -159.659205 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -532.808366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054106 (E_RNA) where: Base-Base interactions energy: -352.358 where: short stacking energy: -160.148 Base-Backbone interact. energy: 0.030 local terms energy: -180.725534 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -461.159069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.684250 (E_RNA) where: Base-Base interactions energy: -313.310 where: short stacking energy: -129.769 Base-Backbone interact. energy: -1.067 local terms energy: -147.307417 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -453.388682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.388682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696587 (E_RNA) where: Base-Base interactions energy: -291.225 where: short stacking energy: -131.761 Base-Backbone interact. energy: -1.108 local terms energy: -161.362825 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -457.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875763 (E_RNA) where: Base-Base interactions energy: -304.598 where: short stacking energy: -125.619 Base-Backbone interact. energy: 0.079 local terms energy: -153.356032 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -36.315 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -381.113112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.687994 (E_RNA) where: Base-Base interactions energy: -241.027 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.377 local terms energy: -140.284665 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -339.884947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.169932 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -90.860 Base-Backbone interact. energy: 1.451 local terms energy: -142.259830 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -29.002 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -334.607249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.266814 (E_RNA) where: Base-Base interactions energy: -205.615 where: short stacking energy: -92.940 Base-Backbone interact. energy: -0.356 local terms energy: -129.296483 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -19.761 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -312.273754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.273754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732356 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -81.715 Base-Backbone interact. energy: -1.832 local terms energy: -115.006634 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -546.873866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531105 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -161.411 Base-Backbone interact. energy: -1.297 local terms energy: -173.730605 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -548.186242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203999 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.930 local terms energy: -173.724020 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -549.040183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453108 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.077 local terms energy: -172.880025 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -488.496197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675205 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.049 local terms energy: -153.962983 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -450.183875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.304669 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.676 local terms energy: -150.758421 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.121 (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: 179 Temperature: 1.150000 Total energy: -456.882125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.882125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040206 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.099 local terms energy: -162.401732 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -394.043308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.470323 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.362 local terms energy: -139.760819 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -335.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902672 (E_RNA) where: Base-Base interactions energy: -218.463 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.775 local terms energy: -116.665090 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -305.657951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.657951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.795186 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.475 local terms energy: -118.335198 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -293.685525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.051176 (E_RNA) where: Base-Base interactions energy: -173.439 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.407 local terms energy: -120.204548 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -543.909808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.909808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951057 (E_RNA) where: Base-Base interactions energy: -370.025 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.152 local terms energy: -173.773918 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -542.106477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491971 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.613 local terms energy: -163.235795 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -531.292968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.292968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055751 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -146.394 Base-Backbone interact. energy: -2.433 local terms energy: -166.402105 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -488.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321873 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -144.644 Base-Backbone interact. energy: 0.263 local terms energy: -159.296659 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -462.543757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700759 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.373 local terms energy: -163.842438 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -451.861438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.861438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163376 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -126.494 Base-Backbone interact. energy: 0.016 local terms energy: -158.426805 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -385.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.278119 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.720 local terms energy: -137.077421 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.023 (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: 180 Temperature: 1.250000 Total energy: -336.233633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.233633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.419023 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.209 local terms energy: -126.715164 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -311.172503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.172503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.460181 (E_RNA) where: Base-Base interactions energy: -190.461 where: short stacking energy: -88.596 Base-Backbone interact. energy: 0.946 local terms energy: -121.945587 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -16.830 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -288.634027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.634027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.160061 (E_RNA) where: Base-Base interactions energy: -174.233 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.442 local terms energy: -114.485192 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -554.897755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218290 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.439 local terms energy: -180.724121 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -539.367589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.367589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419686 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.046 local terms energy: -164.996918 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -513.606126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853668 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.221 local terms energy: -155.894964 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -474.975995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240597 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -138.385 Base-Backbone interact. energy: -1.019 local terms energy: -143.168802 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -31.800 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -483.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324752 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.897 local terms energy: -160.061690 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -447.436054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.436054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.513267 (E_RNA) where: Base-Base interactions energy: -293.630 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.083 local terms energy: -153.800206 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -385.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673633 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.867 local terms energy: -129.656452 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -33.291 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -353.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.076170 (E_RNA) where: Base-Base interactions energy: -219.830 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.247 local terms energy: -132.999074 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.054 (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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -314.870014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.870014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191705 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.869 local terms energy: -117.029273 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -311.649173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.985622 (E_RNA) where: Base-Base interactions energy: -185.346 where: short stacking energy: -77.711 Base-Backbone interact. energy: -2.057 local terms energy: -124.583207 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -549.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068708 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.493 local terms energy: -175.472890 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -544.590093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026973 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.327 local terms energy: -172.735719 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -527.862624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.862624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272998 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.251 local terms energy: -164.695678 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -35.959 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -499.126627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304234 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.788 local terms energy: -146.615747 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -491.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.313240 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.553 local terms energy: -153.821213 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.021 (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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -425.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.331907 (E_RNA) where: Base-Base interactions energy: -285.472 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.129 local terms energy: -140.989701 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -394.051431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.547387 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -131.536 Base-Backbone interact. energy: 1.156 local terms energy: -151.719598 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -41.083 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -365.376808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.376808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.025384 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -108.374 Base-Backbone interact. energy: 1.543 local terms energy: -125.669252 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -31.637 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -303.210473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312052 (E_RNA) where: Base-Base interactions energy: -185.923 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.511 local terms energy: -116.878012 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -17.965 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -294.994218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.994218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.913950 (E_RNA) where: Base-Base interactions energy: -182.546 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.378 local terms energy: -112.989874 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -19.969 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -556.995992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483229 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -155.561 Base-Backbone interact. energy: -1.665 local terms energy: -179.773518 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -47.580 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -517.179917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807533 (E_RNA) where: Base-Base interactions energy: -349.033 where: short stacking energy: -144.414 Base-Backbone interact. energy: 0.215 local terms energy: -168.990142 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.030 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -532.368230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637961 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -150.536 Base-Backbone interact. energy: -1.346 local terms energy: -169.083665 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -500.866203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159636 (E_RNA) where: Base-Base interactions energy: -342.241 where: short stacking energy: -142.547 Base-Backbone interact. energy: -1.380 local terms energy: -157.537907 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -502.064463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.064463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826452 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.148 local terms energy: -152.890105 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -430.966231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.971804 (E_RNA) where: Base-Base interactions energy: -277.892 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.633 local terms energy: -152.447106 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.006 (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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -401.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.728513 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -131.377 Base-Backbone interact. energy: -1.017 local terms energy: -155.135448 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -325.041702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.041702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.148198 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -93.267 Base-Backbone interact. energy: 1.274 local terms energy: -110.452672 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -14.605 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -321.616684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.493815 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.493 local terms energy: -110.490058 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.877 (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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -302.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.958584 (E_RNA) where: Base-Base interactions energy: -186.367 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.744 local terms energy: -115.847281 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -11.232 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -542.550669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702049 (E_RNA) where: Base-Base interactions energy: -361.630 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.602 local terms energy: -180.469744 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.151 (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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -540.371539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593811 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -152.677 Base-Backbone interact. energy: -1.043 local terms energy: -178.544994 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -515.794398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875646 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -158.708 Base-Backbone interact. energy: -2.373 local terms energy: -163.420787 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -530.790099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.293867 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.073 local terms energy: -171.199811 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -46.131 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -484.380305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.380305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.911939 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -149.894 Base-Backbone interact. energy: 2.461 local terms energy: -154.215788 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -413.196299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805299 (E_RNA) where: Base-Base interactions energy: -266.084 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.296 local terms energy: -147.425168 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -345.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059330 (E_RNA) where: Base-Base interactions energy: -220.305 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.069 local terms energy: -125.685236 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -374.613246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.613246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648428 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -105.019 Base-Backbone interact. energy: 0.672 local terms energy: -130.582011 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.035 (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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -307.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048021 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.508 local terms energy: -104.548089 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -314.291160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.291160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515290 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.271 local terms energy: -111.283982 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -535.116971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332189 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.438 local terms energy: -169.471959 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -535.101938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508443 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.587 local terms energy: -172.207226 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -508.038471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.118560 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.221 local terms energy: -159.379122 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -517.777231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.777231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383631 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.593 local terms energy: -154.119304 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -481.188932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685028 (E_RNA) where: Base-Base interactions energy: -321.253 where: short stacking energy: -142.365 Base-Backbone interact. energy: -1.641 local terms energy: -158.791192 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.863 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -416.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.317728 (E_RNA) where: Base-Base interactions energy: -286.930 where: short stacking energy: -114.715 Base-Backbone interact. energy: 0.072 local terms energy: -129.459399 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -389.352407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.352407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509098 (E_RNA) where: Base-Base interactions energy: -246.723 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.699 local terms energy: -142.087796 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -388.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921082 (E_RNA) where: Base-Base interactions energy: -244.674 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.378 local terms energy: -143.868940 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -28.482 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -301.184024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.184024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.839024 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.290 local terms energy: -123.287209 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -15.721 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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -283.870450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.870450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.059420 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.211 local terms energy: -117.519801 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -15.270 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -546.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024505 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.059 local terms energy: -169.653805 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -535.441978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.441978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847955 (E_RNA) where: Base-Base interactions energy: -353.751 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.279 local terms energy: -181.818511 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -529.937580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416069 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.370 local terms energy: -166.291051 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -497.711757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.711757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804165 (E_RNA) where: Base-Base interactions energy: -333.485 where: short stacking energy: -135.357 Base-Backbone interact. energy: -1.844 local terms energy: -162.475281 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -458.282981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513668 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -134.913 Base-Backbone interact. energy: 0.683 local terms energy: -152.236019 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -487.038021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.038021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.328973 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -134.768 Base-Backbone interact. energy: -1.129 local terms energy: -159.659887 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -402.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220455 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.323 local terms energy: -145.972691 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -388.197099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.622237 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.343 local terms energy: -143.128722 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -311.458881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.458881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.843833 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -80.175 Base-Backbone interact. energy: -1.027 local terms energy: -119.950506 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -302.548536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.897448 (E_RNA) where: Base-Base interactions energy: -210.362 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.400 local terms energy: -92.134787 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -12.569 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -557.760870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071791 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -171.320 Base-Backbone interact. energy: -1.851 local terms energy: -173.728701 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -53.252 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -528.244005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746622 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -158.939 Base-Backbone interact. energy: -1.304 local terms energy: -164.523547 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -532.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616179 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -159.973 Base-Backbone interact. energy: -1.068 local terms energy: -166.797137 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -497.249833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476084 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.512 local terms energy: -160.254016 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -42.384 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -449.522177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.522177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.822090 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -130.911 Base-Backbone interact. energy: 1.771 local terms energy: -159.917171 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -420.213201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.315653 (E_RNA) where: Base-Base interactions energy: -288.723 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.265 local terms energy: -131.327718 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -32.238 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -407.900901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.900901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.164344 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -120.003 Base-Backbone interact. energy: 0.475 local terms energy: -148.002171 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -370.247125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.247125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326822 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -103.994 Base-Backbone interact. energy: -2.534 local terms energy: -123.383043 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -358.072381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229530 (E_RNA) where: Base-Base interactions energy: -241.133 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.654 local terms energy: -116.443069 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -314.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.261174 (E_RNA) where: Base-Base interactions energy: -194.360 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.967 local terms energy: -119.934130 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.311 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -545.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103721 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -154.468 Base-Backbone interact. energy: -1.528 local terms energy: -169.656430 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.557 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -542.008371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.008371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102759 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -161.905 Base-Backbone interact. energy: -1.112 local terms energy: -156.487145 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -520.943497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270711 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.154 local terms energy: -169.407877 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -480.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.825822 (E_RNA) where: Base-Base interactions energy: -322.796 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.296 local terms energy: -157.733763 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -444.815878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540486 (E_RNA) where: Base-Base interactions energy: -294.918 where: short stacking energy: -126.395 Base-Backbone interact. energy: -1.670 local terms energy: -148.952403 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -34.377 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -425.605816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.605816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.836745 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -130.660 Base-Backbone interact. energy: 0.679 local terms energy: -145.002355 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -362.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.872476 (E_RNA) where: Base-Base interactions energy: -230.078 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.187 local terms energy: -132.607581 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -361.411160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.411160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909293 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.797 local terms energy: -133.908903 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -364.972102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293033 (E_RNA) where: Base-Base interactions energy: -249.437 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.602 local terms energy: -115.254303 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -312.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.394625 (E_RNA) where: Base-Base interactions energy: -193.635 where: short stacking energy: -83.838 Base-Backbone interact. energy: 0.040 local terms energy: -118.799809 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -554.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808772 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.231 local terms energy: -152.850130 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -528.251111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.496824 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -152.241 Base-Backbone interact. energy: 0.614 local terms energy: -167.414408 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -528.177344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.177344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.348884 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.087 local terms energy: -154.448021 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -476.276635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345856 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -140.975 Base-Backbone interact. energy: -2.270 local terms energy: -159.395846 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.069 (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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -467.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188205 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.631 local terms energy: -163.909369 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -414.582668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.582668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.631887 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.768 local terms energy: -147.363531 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -353.975123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.399180 (E_RNA) where: Base-Base interactions energy: -218.738 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.305 local terms energy: -135.356126 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -23.803 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -379.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212593 (E_RNA) where: Base-Base interactions energy: -233.933 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.740 local terms energy: -144.539343 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -340.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.824151 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.848 local terms energy: -124.461136 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -24.216 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -313.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754452 (E_RNA) where: Base-Base interactions energy: -215.561 where: short stacking energy: -98.634 Base-Backbone interact. energy: 0.101 local terms energy: -98.293929 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -552.413542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038642 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.462 local terms energy: -180.825766 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -551.853262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643510 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.556 local terms energy: -168.300460 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -517.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289782 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -146.504 Base-Backbone interact. energy: 1.019 local terms energy: -172.817786 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -465.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.809818 (E_RNA) where: Base-Base interactions energy: -309.372 where: short stacking energy: -122.179 Base-Backbone interact. energy: 1.111 local terms energy: -157.549061 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -456.192055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.192055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.369540 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.662 local terms energy: -157.834463 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -40.226 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: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -428.134588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.134588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.365042 (E_RNA) where: Base-Base interactions energy: -285.619 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.790 local terms energy: -141.956117 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -30.405 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -419.041835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.041835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068339 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.306 local terms energy: -157.785873 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -350.665191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.283321 (E_RNA) where: Base-Base interactions energy: -210.366 where: short stacking energy: -112.049 Base-Backbone interact. energy: 0.502 local terms energy: -141.419584 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -324.962625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.031178 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -94.127 Base-Backbone interact. energy: -1.117 local terms energy: -107.796744 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.069 (S_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: 190 Temperature: 1.350000 Total energy: -292.303420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.303420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597558 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -83.756 Base-Backbone interact. energy: 1.274 local terms energy: -113.017047 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -543.658404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.658404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717120 (E_RNA) where: Base-Base interactions energy: -356.357 where: short stacking energy: -157.337 Base-Backbone interact. energy: 0.343 local terms energy: -187.703419 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -545.287081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431574 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.040 local terms energy: -180.226313 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -525.981309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.981309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273270 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -160.370 Base-Backbone interact. energy: 3.976 local terms energy: -165.656660 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -485.758035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.758035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.787838 (E_RNA) where: Base-Base interactions energy: -332.638 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.820 local terms energy: -152.329163 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -453.442604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.442604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.478931 (E_RNA) where: Base-Base interactions energy: -306.562 where: short stacking energy: -132.652 Base-Backbone interact. energy: -1.775 local terms energy: -145.141644 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -35.528 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -439.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295976 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -121.199 Base-Backbone interact. energy: 0.230 local terms energy: -143.102295 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -416.886325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.886325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.148893 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -118.256 Base-Backbone interact. energy: -1.382 local terms energy: -148.942640 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -322.904862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135146 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.385 local terms energy: -124.181773 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -28.886 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -349.701761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.701761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.859611 (E_RNA) where: Base-Base interactions energy: -219.048 where: short stacking energy: -96.982 Base-Backbone interact. energy: 0.217 local terms energy: -131.028419 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -322.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.644926 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.374 local terms energy: -121.406863 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -547.988315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314791 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -159.349 Base-Backbone interact. energy: -1.904 local terms energy: -173.836520 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -538.376039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719075 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.588 local terms energy: -177.596438 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -523.991855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256898 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.535 local terms energy: -164.105750 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -40.355 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -462.760427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.546073 (E_RNA) where: Base-Base interactions energy: -303.266 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.279 local terms energy: -160.000941 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -466.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758691 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -133.759 Base-Backbone interact. energy: -1.766 local terms energy: -157.849010 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -41.687 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -412.439494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.439494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.487594 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -124.793 Base-Backbone interact. energy: 0.503 local terms energy: -139.641009 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.048 (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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -359.502688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.037132 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -97.685 Base-Backbone interact. energy: 0.042 local terms energy: -140.205281 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -20.223 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -427.778283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.778283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.421626 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.176 local terms energy: -147.409467 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -338.339957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.339957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.799410 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.628 local terms energy: -128.558085 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -341.907134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.359577 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -86.818 Base-Backbone interact. energy: 0.865 local terms energy: -135.373034 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.929 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -557.712587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341110 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -161.091 Base-Backbone interact. energy: 0.298 local terms energy: -175.423264 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -542.075412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148186 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.433 local terms energy: -183.556050 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -515.406214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584155 (E_RNA) where: Base-Base interactions energy: -356.018 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.054 local terms energy: -159.512597 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -464.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.270556 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.651 local terms energy: -154.429086 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -447.966729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724108 (E_RNA) where: Base-Base interactions energy: -289.080 where: short stacking energy: -131.596 Base-Backbone interact. energy: 1.578 local terms energy: -161.222592 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -404.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.950822 (E_RNA) where: Base-Base interactions energy: -260.848 where: short stacking energy: -126.703 Base-Backbone interact. energy: 0.265 local terms energy: -144.367598 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.394 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -352.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905188 (E_RNA) where: Base-Base interactions energy: -211.444 where: short stacking energy: -101.864 Base-Backbone interact. energy: 0.422 local terms energy: -141.883305 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -390.895966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.895966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.458791 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.477 local terms energy: -131.438305 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -318.395462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.395462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519283 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.190 local terms energy: -126.385274 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -289.262053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.314672 (E_RNA) where: Base-Base interactions energy: -181.475 where: short stacking energy: -83.530 Base-Backbone interact. energy: 1.181 local terms energy: -109.020626 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.053 (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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -542.724782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808382 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -150.090 Base-Backbone interact. energy: -1.067 local terms energy: -175.980183 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.075 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -537.915880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048565 (E_RNA) where: Base-Base interactions energy: -357.622 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.737 local terms energy: -179.689771 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -514.730774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.787272 (E_RNA) where: Base-Base interactions energy: -336.030 where: short stacking energy: -137.394 Base-Backbone interact. energy: -1.124 local terms energy: -177.633888 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -471.901176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.901176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540719 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.169 local terms energy: -161.743702 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -458.767441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.767441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.937807 (E_RNA) where: Base-Base interactions energy: -303.827 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.705 local terms energy: -154.405093 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -429.961506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.961506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.168767 (E_RNA) where: Base-Base interactions energy: -276.344 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.127 local terms energy: -153.697140 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -389.708831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771558 (E_RNA) where: Base-Base interactions energy: -262.733 where: short stacking energy: -94.371 Base-Backbone interact. energy: 1.251 local terms energy: -128.289489 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -338.082076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.082076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.307298 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -90.099 Base-Backbone interact. energy: 0.185 local terms energy: -119.501985 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -18.271 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -308.137903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.137903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.879082 (E_RNA) where: Base-Base interactions energy: -192.077 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.552 local terms energy: -116.250926 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -16.494 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -315.418538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.418538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.682897 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.312 local terms energy: -114.979333 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -20.179 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -558.849395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793584 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.552 local terms energy: -180.055649 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.406 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -541.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793097 (E_RNA) where: Base-Base interactions energy: -368.876 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.541 local terms energy: -172.376740 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.675 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -500.948992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.948992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.442686 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.018 local terms energy: -178.600918 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -469.163802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781151 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -133.703 Base-Backbone interact. energy: 0.077 local terms energy: -170.713185 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -41.030 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -448.971767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.971767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320214 (E_RNA) where: Base-Base interactions energy: -300.723 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.680 local terms energy: -147.917365 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -427.241794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.295616 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.161 local terms energy: -141.604776 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -405.492106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.852476 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.828 local terms energy: -129.767368 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -328.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.755598 (E_RNA) where: Base-Base interactions energy: -194.334 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.712 local terms energy: -133.710236 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -22.740 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -317.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.431765 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -81.808 Base-Backbone interact. energy: -0.930 local terms energy: -127.073898 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -13.750 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -332.040920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.088277 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -94.276 Base-Backbone interact. energy: 0.694 local terms energy: -128.759250 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.047 (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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -552.471944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.471944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586044 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.071 local terms energy: -170.729559 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -523.452349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.452349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970691 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.370 local terms energy: -163.252513 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -505.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.116610 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.558 local terms energy: -158.614381 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.041 (S_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: 196 Temperature: 1.050000 Total energy: -474.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.696723 (E_RNA) where: Base-Base interactions energy: -311.954 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.765 local terms energy: -161.978415 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -447.282239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.282239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.580755 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -134.712 Base-Backbone interact. energy: 2.483 local terms energy: -136.514798 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -463.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.816157 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.242 local terms energy: -157.815494 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -34.933 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -371.833657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103698 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.456 local terms energy: -129.979083 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -329.733705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.733705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834675 (E_RNA) where: Base-Base interactions energy: -193.552 where: short stacking energy: -94.899 Base-Backbone interact. energy: -1.535 local terms energy: -134.748606 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -350.972998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.212008 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.137 local terms energy: -119.034833 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -324.255908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.527100 (E_RNA) where: Base-Base interactions energy: -209.679 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.440 local terms energy: -114.407984 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -21.499 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -532.775071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991341 (E_RNA) where: Base-Base interactions energy: -361.196 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.873 local terms energy: -170.921491 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -40.906 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -545.651234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092314 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -156.268 Base-Backbone interact. energy: 0.461 local terms energy: -170.168847 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -518.043190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281057 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.716 local terms energy: -157.032417 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -472.810443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.810443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141111 (E_RNA) where: Base-Base interactions energy: -318.476 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.183 local terms energy: -154.482085 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -448.939049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.939049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.338015 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.172 local terms energy: -155.043245 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -452.125663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.125663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.202638 (E_RNA) where: Base-Base interactions energy: -294.912 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.993 local terms energy: -156.297541 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -390.058812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558877 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -122.306 Base-Backbone interact. energy: 0.325 local terms energy: -135.737689 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -374.996207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311821 (E_RNA) where: Base-Base interactions energy: -225.677 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.279 local terms energy: -149.355961 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -311.368994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.368994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383622 (E_RNA) where: Base-Base interactions energy: -194.973 where: short stacking energy: -84.393 Base-Backbone interact. energy: 0.582 local terms energy: -116.993163 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -298.302421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.677695 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -70.322 Base-Backbone interact. energy: -1.226 local terms energy: -108.220396 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -536.551650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733353 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -153.907 Base-Backbone interact. energy: -1.536 local terms energy: -165.802292 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -528.324299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830389 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.821 local terms energy: -181.681894 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -521.480026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693689 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -156.291 Base-Backbone interact. energy: -1.081 local terms energy: -163.327390 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -448.092828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.706336 (E_RNA) where: Base-Base interactions energy: -295.690 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.960 local terms energy: -152.056267 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -461.445940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.445940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892476 (E_RNA) where: Base-Base interactions energy: -304.723 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.066 local terms energy: -157.103701 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -449.718160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.718160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.059120 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.301 local terms energy: -155.169386 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -37.574 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -386.623954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.623954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.815179 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -117.131 Base-Backbone interact. energy: 0.617 local terms energy: -150.170996 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -34.175 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -359.022390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.022390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.202759 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.746 local terms energy: -126.095917 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -295.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.431983 (E_RNA) where: Base-Base interactions energy: -174.451 where: short stacking energy: -84.997 Base-Backbone interact. energy: 0.551 local terms energy: -121.532326 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -294.980465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.221851 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.463 local terms energy: -111.890229 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -548.602112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675060 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.322 local terms energy: -182.660797 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -44.488 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -544.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237520 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.781 local terms energy: -165.290166 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -516.228876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603175 (E_RNA) where: Base-Base interactions energy: -349.081 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.307 local terms energy: -167.215254 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -461.175713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279482 (E_RNA) where: Base-Base interactions energy: -295.965 where: short stacking energy: -128.481 Base-Backbone interact. energy: -1.926 local terms energy: -163.388136 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -458.548736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.548736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.315065 (E_RNA) where: Base-Base interactions energy: -298.329 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.589 local terms energy: -160.396659 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -399.050256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.105581 (E_RNA) where: Base-Base interactions energy: -268.270 where: short stacking energy: -119.618 Base-Backbone interact. energy: -1.078 local terms energy: -129.757193 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -422.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.133026 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -125.311 Base-Backbone interact. energy: -0.155 local terms energy: -158.738905 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -332.866557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.139263 (E_RNA) where: Base-Base interactions energy: -210.898 where: short stacking energy: -92.568 Base-Backbone interact. energy: 1.789 local terms energy: -124.029490 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -311.980997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.980997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.290342 (E_RNA) where: Base-Base interactions energy: -189.584 where: short stacking energy: -86.049 Base-Backbone interact. energy: 2.065 local terms energy: -124.771036 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -17.429 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -319.271117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929397 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.570 local terms energy: -122.474574 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -25.007 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -548.342312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.590601 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.189 local terms energy: -175.241468 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -43.130 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -528.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.340372 (E_RNA) where: Base-Base interactions energy: -350.505 where: short stacking energy: -153.805 Base-Backbone interact. energy: -1.055 local terms energy: -176.780021 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -526.608513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651726 (E_RNA) where: Base-Base interactions energy: -364.537 where: short stacking energy: -150.920 Base-Backbone interact. energy: 2.728 local terms energy: -164.842339 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.043 (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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -474.359224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.359224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.735786 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.315 local terms energy: -158.190945 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -446.230914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.607036 (E_RNA) where: Base-Base interactions energy: -285.593 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.682 local terms energy: -160.332292 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -38.788 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -378.152288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.152288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407930 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.579 local terms energy: -139.667798 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -434.561720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.767549 (E_RNA) where: Base-Base interactions energy: -286.742 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.037 local terms energy: -147.987601 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -37.653 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -343.074844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.074844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.267643 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.132 local terms energy: -132.834684 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -22.334 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -318.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.908824 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -92.738 Base-Backbone interact. energy: -1.626 local terms energy: -121.859972 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -318.146295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.296486 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.479 local terms energy: -127.302519 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -548.898454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058086 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -154.353 Base-Backbone interact. energy: -1.003 local terms energy: -163.563483 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -540.103401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386310 (E_RNA) where: Base-Base interactions energy: -372.844 where: short stacking energy: -158.021 Base-Backbone interact. energy: 0.876 local terms energy: -168.418025 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -532.333587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874199 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.130 local terms energy: -164.293222 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -458.269980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.269980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.911303 (E_RNA) where: Base-Base interactions energy: -300.032 where: short stacking energy: -132.332 Base-Backbone interact. energy: 0.417 local terms energy: -159.296095 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -456.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.304450 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -141.676 Base-Backbone interact. energy: 0.261 local terms energy: -143.368318 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -440.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.098030 (E_RNA) where: Base-Base interactions energy: -287.817 where: short stacking energy: -121.255 Base-Backbone interact. energy: 0.732 local terms energy: -154.012821 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -360.790641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.026223 (E_RNA) where: Base-Base interactions energy: -232.217 where: short stacking energy: -101.971 Base-Backbone interact. energy: -1.047 local terms energy: -127.762219 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -347.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.991975 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -104.341 Base-Backbone interact. energy: 0.186 local terms energy: -133.840787 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -28.339 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -353.078988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.078988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.723668 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.825 local terms energy: -126.996410 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -33.663 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: 201 Temperature: 1.350000 Total energy: -329.817459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.817459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.203090 (E_RNA) where: Base-Base interactions energy: -204.062 where: short stacking energy: -93.752 Base-Backbone interact. energy: 0.316 local terms energy: -126.457935 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -20.924 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -549.340483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.340483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825444 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -159.935 Base-Backbone interact. energy: 1.523 local terms energy: -181.660458 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.031 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -532.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718817 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.242 local terms energy: -165.183617 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.038 (S_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: 202 Temperature: 1.000000 Total energy: -525.288207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.556685 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.428 local terms energy: -167.609757 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -44.531 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -468.857021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016180 (E_RNA) where: Base-Base interactions energy: -300.978 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.863 local terms energy: -167.175432 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -464.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213631 (E_RNA) where: Base-Base interactions energy: -312.115 where: short stacking energy: -141.270 Base-Backbone interact. energy: 1.635 local terms energy: -153.734351 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -436.397962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.397962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.995681 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.455 local terms energy: -164.308419 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -374.526961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.526961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686197 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -121.529 Base-Backbone interact. energy: 1.794 local terms energy: -131.894406 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -342.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643257 (E_RNA) where: Base-Base interactions energy: -209.988 where: short stacking energy: -96.282 Base-Backbone interact. energy: -0.507 local terms energy: -132.148791 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -349.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.109609 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -101.600 Base-Backbone interact. energy: -0.350 local terms energy: -126.173756 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -326.444892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.721755 (E_RNA) where: Base-Base interactions energy: -205.379 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.120 local terms energy: -121.222696 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -20.093 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -565.256022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623688 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.193 local terms energy: -182.386526 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -541.082618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143510 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.792 local terms energy: -156.829020 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.061 (S_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: 203 Temperature: 1.000000 Total energy: -519.414820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.414820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064648 (E_RNA) where: Base-Base interactions energy: -364.762 where: short stacking energy: -144.233 Base-Backbone interact. energy: -1.384 local terms energy: -153.919173 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -41.031 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -461.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.242391 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.224 local terms energy: -169.896305 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -464.161081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.597984 (E_RNA) where: Base-Base interactions energy: -307.250 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.646 local terms energy: -156.701208 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -431.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880306 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.275 local terms energy: -146.149129 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.096 (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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -373.081960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.081960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373840 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.243 local terms energy: -143.051014 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -340.391221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.391221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496196 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.125 local terms energy: -132.246728 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -339.101673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.307098 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.726 local terms energy: -114.177825 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -300.817358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.817358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.037485 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.213 local terms energy: -108.545298 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -13.171 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -545.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717946 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.916 local terms energy: -173.385916 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -527.200081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.200081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344668 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.352 local terms energy: -163.609328 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -517.903492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.903492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969887 (E_RNA) where: Base-Base interactions energy: -349.398 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.144 local terms energy: -168.427224 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -42.698 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -466.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.714721 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.595 local terms energy: -155.391051 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.090 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -461.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.109672 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.259 local terms energy: -161.019566 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -440.060817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.060817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.102370 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.502 local terms energy: -145.653401 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -373.468896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.468896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772286 (E_RNA) where: Base-Base interactions energy: -242.669 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.294 local terms energy: -130.809965 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -356.550758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865309 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.319 local terms energy: -130.894353 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -331.867101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069878 (E_RNA) where: Base-Base interactions energy: -206.707 where: short stacking energy: -104.357 Base-Backbone interact. energy: 0.029 local terms energy: -125.391276 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -346.895303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.895303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.110960 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -96.021 Base-Backbone interact. energy: 0.882 local terms energy: -118.012610 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -19.174 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -553.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563858 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.175 local terms energy: -178.930601 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -52.743 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -539.918937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230380 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.048 local terms energy: -178.552621 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.445 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -524.882663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191410 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -158.716 Base-Backbone interact. energy: -2.019 local terms energy: -163.104801 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -479.987612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.987612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.195083 (E_RNA) where: Base-Base interactions energy: -315.370 where: short stacking energy: -146.507 Base-Backbone interact. energy: 0.796 local terms energy: -165.620850 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -442.995660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.995660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.093172 (E_RNA) where: Base-Base interactions energy: -282.835 where: short stacking energy: -128.492 Base-Backbone interact. energy: 2.111 local terms energy: -162.369413 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -454.034281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.617855 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -130.732 Base-Backbone interact. energy: 0.166 local terms energy: -142.806276 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -41.769 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -387.413529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.656394 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -116.409 Base-Backbone interact. energy: 1.572 local terms energy: -140.583639 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -368.070942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.070942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.281883 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.043 local terms energy: -120.944814 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -22.381 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -302.416633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.416633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.799173 (E_RNA) where: Base-Base interactions energy: -185.756 where: short stacking energy: -75.253 Base-Backbone interact. energy: 0.364 local terms energy: -117.407269 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -329.317518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.472097 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -98.189 Base-Backbone interact. energy: 0.279 local terms energy: -116.694909 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -547.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.912756 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.406 local terms energy: -172.741951 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -536.083497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300946 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.717 local terms energy: -172.333629 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -519.367360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.367360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.647309 (E_RNA) where: Base-Base interactions energy: -350.497 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.563 local terms energy: -168.587264 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -469.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714324 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.474 local terms energy: -156.341147 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -441.111122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.111122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188936 (E_RNA) where: Base-Base interactions energy: -288.168 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.691 local terms energy: -152.329670 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -443.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.986114 (E_RNA) where: Base-Base interactions energy: -297.332 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.638 local terms energy: -146.016189 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.024 (S_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: 206 Temperature: 1.200000 Total energy: -387.158244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.158244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531473 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.253 local terms energy: -132.651281 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -373.729339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835521 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.141 local terms energy: -139.382823 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -24.575 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -332.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.854537 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.398 local terms energy: -107.107646 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -18.623 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -325.015042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.144790 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.707 local terms energy: -113.750899 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -558.777663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907823 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.264 local terms energy: -178.756310 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -534.432019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108089 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.650 local terms energy: -162.515679 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -539.826592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252558 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.851 local terms energy: -176.995114 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.424 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -473.699259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.699259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.038564 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.544 local terms energy: -154.661407 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -444.900761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.971272 (E_RNA) where: Base-Base interactions energy: -288.784 where: short stacking energy: -129.177 Base-Backbone interact. energy: 2.003 local terms energy: -158.190338 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -34.575 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -427.494107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.494107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.935315 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.038 local terms energy: -131.585710 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -356.770660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.770660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159837 (E_RNA) where: Base-Base interactions energy: -232.634 where: short stacking energy: -106.307 Base-Backbone interact. energy: -1.226 local terms energy: -123.299595 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -350.039843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.039843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.274613 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.960 local terms energy: -128.848371 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -27.890 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -334.754344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.754344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.785595 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -95.821 Base-Backbone interact. energy: 1.646 local terms energy: -128.264405 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -318.329191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.329191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.416322 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.901 local terms energy: -120.030218 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -549.828077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388646 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.256 local terms energy: -177.106482 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -545.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.504628 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.154 local terms energy: -171.019359 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -535.553581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.796253 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.017 local terms energy: -180.180871 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -459.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.855054 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.264 local terms energy: -146.648602 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -32.267 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -450.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.324454 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -124.933 Base-Backbone interact. energy: 1.170 local terms energy: -155.267746 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -43.281 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -429.889737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.444391 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.267 local terms energy: -145.727246 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -357.214956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.707888 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.230 local terms energy: -141.776980 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -24.309 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -396.127158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.584483 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.619 local terms energy: -144.931363 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.650 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -310.708174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.826405 (E_RNA) where: Base-Base interactions energy: -204.476 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.320 local terms energy: -106.031108 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -291.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.171113 (E_RNA) where: Base-Base interactions energy: -173.736 where: short stacking energy: -72.199 Base-Backbone interact. energy: 1.370 local terms energy: -118.804570 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -555.479647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.479647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874889 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.587 local terms energy: -176.755555 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -529.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252096 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.570 local terms energy: -162.481250 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -528.013328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.029265 (E_RNA) where: Base-Base interactions energy: -357.242 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.136 local terms energy: -170.651458 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -455.667662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.667662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.684506 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -133.892 Base-Backbone interact. energy: -1.036 local terms energy: -162.959414 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.017 (S_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: 209 Temperature: 1.100000 Total energy: -470.891683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071015 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.059 local terms energy: -164.070039 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -427.162335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.162335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.688106 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.358 local terms energy: -161.578575 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -32.568 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -320.431398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.431398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526773 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.183 local terms energy: -116.601950 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -9.904 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -366.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012002 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -102.660 Base-Backbone interact. energy: 0.842 local terms energy: -129.516181 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -24.733 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -325.840925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.840925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.033790 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -97.155 Base-Backbone interact. energy: 3.096 local terms energy: -116.592501 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -309.388255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.388255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.683170 (E_RNA) where: Base-Base interactions energy: -182.777 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.661 local terms energy: -126.245314 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -15.397 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -545.369923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.369923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378139 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.216 local terms energy: -158.570247 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.008 (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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -530.116395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404189 (E_RNA) where: Base-Base interactions energy: -360.413 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.229 local terms energy: -169.761410 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -526.786997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398211 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.095 local terms energy: -167.550723 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -475.893134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.893134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678397 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.171 local terms energy: -157.630249 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -43.056 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -468.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200513 (E_RNA) where: Base-Base interactions energy: -308.102 where: short stacking energy: -140.040 Base-Backbone interact. energy: 1.423 local terms energy: -162.521782 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -420.582467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.582467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.770514 (E_RNA) where: Base-Base interactions energy: -275.997 where: short stacking energy: -129.934 Base-Backbone interact. energy: 1.608 local terms energy: -146.381508 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.564 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -369.753733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.753733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.055321 (E_RNA) where: Base-Base interactions energy: -213.776 where: short stacking energy: -109.309 Base-Backbone interact. energy: 2.418 local terms energy: -158.697991 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -318.046729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.046729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.086192 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -91.594 Base-Backbone interact. energy: -1.435 local terms energy: -126.721732 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.039 (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: 210 Temperature: 1.300000 Total energy: -327.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.757393 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.669 local terms energy: -120.807995 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -322.917885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004384 (E_RNA) where: Base-Base interactions energy: -202.292 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.522 local terms energy: -120.190068 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -547.257345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665057 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.247 local terms energy: -164.380769 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -537.434658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749727 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -161.127 Base-Backbone interact. energy: -1.156 local terms energy: -174.961224 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -526.495126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744535 (E_RNA) where: Base-Base interactions energy: -352.210 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.803 local terms energy: -173.731745 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -462.582573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.277772 (E_RNA) where: Base-Base interactions energy: -302.125 where: short stacking energy: -130.300 Base-Backbone interact. energy: -0.041 local terms energy: -161.111120 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -33.835 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -446.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.283217 (E_RNA) where: Base-Base interactions energy: -291.299 where: short stacking energy: -132.319 Base-Backbone interact. energy: -1.000 local terms energy: -154.984345 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -412.071124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.946247 (E_RNA) where: Base-Base interactions energy: -276.050 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.555 local terms energy: -136.341974 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -378.493398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615131 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -108.477 Base-Backbone interact. energy: 0.111 local terms energy: -124.190330 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -341.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428506 (E_RNA) where: Base-Base interactions energy: -216.693 where: short stacking energy: -90.526 Base-Backbone interact. energy: 0.826 local terms energy: -126.561711 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -16.657 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -333.996070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.996070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.630117 (E_RNA) where: Base-Base interactions energy: -207.913 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.132 local terms energy: -126.584978 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -313.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.439930 (E_RNA) where: Base-Base interactions energy: -188.124 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.411 local terms energy: -125.904875 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -23.567 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -553.056077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.056077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145703 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.292 local terms energy: -179.652871 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -545.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043195 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.588 local terms energy: -177.564722 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -515.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733163 (E_RNA) where: Base-Base interactions energy: -340.110 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.653 local terms energy: -174.970470 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -459.675205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081133 (E_RNA) where: Base-Base interactions energy: -302.331 where: short stacking energy: -130.415 Base-Backbone interact. energy: 0.124 local terms energy: -157.874970 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -444.279372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.279372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.904616 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.422 local terms energy: -145.993581 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -417.376088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.418905 (E_RNA) where: Base-Base interactions energy: -276.696 where: short stacking energy: -128.403 Base-Backbone interact. energy: 0.150 local terms energy: -140.873357 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.043 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -392.328471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.328471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.512672 (E_RNA) where: Base-Base interactions energy: -261.069 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.626 local terms energy: -130.817990 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -366.663130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.920009 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -100.258 Base-Backbone interact. energy: 1.631 local terms energy: -113.612178 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -320.953297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.281756 (E_RNA) where: Base-Base interactions energy: -198.685 where: short stacking energy: -100.366 Base-Backbone interact. energy: -1.388 local terms energy: -121.208764 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -21.917 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -299.076902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.386450 (E_RNA) where: Base-Base interactions energy: -183.098 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.682 local terms energy: -115.606897 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -560.760542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057790 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -171.592 Base-Backbone interact. energy: 1.618 local terms energy: -167.668833 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -44.233 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -540.105407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164943 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -148.712 Base-Backbone interact. energy: 1.392 local terms energy: -177.354650 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.060 (S_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: 213 Temperature: 1.000000 Total energy: -516.710293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.814021 (E_RNA) where: Base-Base interactions energy: -341.613 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.017 local terms energy: -175.183755 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -461.633879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.633879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.032246 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.123 local terms energy: -156.921821 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -443.146558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.146558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.329113 (E_RNA) where: Base-Base interactions energy: -289.173 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.983 local terms energy: -153.173334 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -432.499832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.499832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.754814 (E_RNA) where: Base-Base interactions energy: -295.380 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.407 local terms energy: -136.967797 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -411.138809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.138809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.882616 (E_RNA) where: Base-Base interactions energy: -267.191 where: short stacking energy: -117.133 Base-Backbone interact. energy: 0.280 local terms energy: -144.972208 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -329.412546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.412546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.412546 (E_RNA) where: Base-Base interactions energy: -218.308 where: short stacking energy: -87.985 Base-Backbone interact. energy: 0.818 local terms energy: -111.921855 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -329.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329929 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -89.401 Base-Backbone interact. energy: 0.557 local terms energy: -125.397518 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -21.846 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -310.824294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.824294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865598 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.333 local terms energy: -124.355505 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -541.845974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312291 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.968 local terms energy: -170.805778 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.940 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -548.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595559 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -164.217 Base-Backbone interact. energy: -2.381 local terms energy: -174.435308 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -512.367333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512145 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -156.413 Base-Backbone interact. energy: -1.135 local terms energy: -151.098795 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -459.670261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755670 (E_RNA) where: Base-Base interactions energy: -302.072 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.025 local terms energy: -157.658030 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -429.299099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.299099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.645962 (E_RNA) where: Base-Base interactions energy: -290.719 where: short stacking energy: -122.671 Base-Backbone interact. energy: 0.780 local terms energy: -139.707240 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -444.106420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.387405 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.741 local terms energy: -146.427131 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -419.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.920296 (E_RNA) where: Base-Base interactions energy: -267.082 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.362 local terms energy: -152.476573 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -27.168 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -362.601187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.601187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.943148 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -104.901 Base-Backbone interact. energy: 1.491 local terms energy: -130.318564 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -324.911346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.911346 (E_RNA) where: Base-Base interactions energy: -191.012 where: short stacking energy: -89.846 Base-Backbone interact. energy: 0.152 local terms energy: -134.051766 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -340.158815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.610913 (E_RNA) where: Base-Base interactions energy: -218.903 where: short stacking energy: -96.887 Base-Backbone interact. energy: 1.377 local terms energy: -123.085015 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -24.789 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -554.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658617 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.776 local terms energy: -169.590113 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -557.998790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645737 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.129 local terms energy: -170.099173 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.870 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -524.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.575972 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.034 local terms energy: -156.426744 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -479.385812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.385812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488873 (E_RNA) where: Base-Base interactions energy: -327.838 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.319 local terms energy: -151.970058 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -446.595777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.595777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666624 (E_RNA) where: Base-Base interactions energy: -304.348 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.163 local terms energy: -142.155303 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -41.098 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -413.983022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.983022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.028095 (E_RNA) where: Base-Base interactions energy: -286.343 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.682 local terms energy: -127.003371 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -416.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.956291 (E_RNA) where: Base-Base interactions energy: -276.968 where: short stacking energy: -124.173 Base-Backbone interact. energy: 2.875 local terms energy: -142.863403 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -327.522747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693442 (E_RNA) where: Base-Base interactions energy: -200.398 where: short stacking energy: -94.111 Base-Backbone interact. energy: -1.251 local terms energy: -126.044991 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -18.207 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -351.525836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.525836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063117 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.271 local terms energy: -128.699382 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -311.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.442473 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.435 local terms energy: -119.018603 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.053 (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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -538.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680820 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.528 local terms energy: -175.840460 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -536.130834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463911 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.362 local terms energy: -166.646387 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -45.677 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: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -538.647158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268180 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.747 local terms energy: -172.981680 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -41.698 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -479.740574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.998079 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.321 local terms energy: -150.615123 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -429.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.292574 (E_RNA) where: Base-Base interactions energy: -277.448 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.151 local terms energy: -151.693544 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -412.385643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.385643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.954152 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.587 local terms energy: -142.494447 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -416.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.767452 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.995 local terms energy: -151.400330 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -311.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255666 (E_RNA) where: Base-Base interactions energy: -186.436 where: short stacking energy: -92.718 Base-Backbone interact. energy: -0.315 local terms energy: -124.504723 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -303.637005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647933 (E_RNA) where: Base-Base interactions energy: -179.942 where: short stacking energy: -89.889 Base-Backbone interact. energy: -1.524 local terms energy: -122.181281 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -309.174428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.174428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.235831 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -91.745 Base-Backbone interact. energy: 2.517 local terms energy: -114.388223 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -553.019299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.325399 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -154.424 Base-Backbone interact. energy: -2.723 local terms energy: -185.036956 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -539.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426268 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.100 local terms energy: -172.350575 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -520.176102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.046135 (E_RNA) where: Base-Base interactions energy: -353.487 where: short stacking energy: -163.110 Base-Backbone interact. energy: -1.652 local terms energy: -165.907303 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -476.305614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654248 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.190 local terms energy: -165.170814 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.002 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -435.874511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.874511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.955209 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.147 local terms energy: -149.528086 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -424.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.016489 (E_RNA) where: Base-Base interactions energy: -284.238 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.882 local terms energy: -139.896530 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -39.627 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -389.000970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.000970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.131297 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.811 local terms energy: -116.949909 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -398.522952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.522952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.523860 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -121.223 Base-Backbone interact. energy: -1.059 local terms energy: -136.585502 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -313.043118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.525293 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -94.492 Base-Backbone interact. energy: 0.204 local terms energy: -117.754972 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -309.638329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918030 (E_RNA) where: Base-Base interactions energy: -196.488 where: short stacking energy: -98.960 Base-Backbone interact. energy: -1.146 local terms energy: -112.283585 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -555.563803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640784 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.722 local terms energy: -174.072619 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -529.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.334217 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -143.357 Base-Backbone interact. energy: -1.442 local terms energy: -159.814074 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.028 (S_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: 218 Temperature: 1.000000 Total energy: -518.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484241 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.049 local terms energy: -165.838935 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -449.085331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.085331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403505 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.096 local terms energy: -142.730350 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -32.782 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -432.424996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.424996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516923 (E_RNA) where: Base-Base interactions energy: -297.829 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.354 local terms energy: -134.334583 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -429.643473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.643473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.964845 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.106 local terms energy: -144.787923 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -385.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778463 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -110.331 Base-Backbone interact. energy: 1.258 local terms energy: -127.718592 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -338.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816201 (E_RNA) where: Base-Base interactions energy: -223.395 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.707 local terms energy: -116.128582 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -18.756 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -324.970168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.970168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.048481 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -102.917 Base-Backbone interact. energy: 2.014 local terms energy: -119.183809 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -293.516303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.516303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.565541 (E_RNA) where: Base-Base interactions energy: -175.468 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.458 local terms energy: -117.639485 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -546.804457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935584 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.483 local terms energy: -181.879539 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -529.354807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460052 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -158.889 Base-Backbone interact. energy: 0.870 local terms energy: -164.529436 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -529.423750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680151 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.257 local terms energy: -150.009547 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -454.107898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387061 (E_RNA) where: Base-Base interactions energy: -303.372 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.057 local terms energy: -151.072604 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -430.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163516 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -127.868 Base-Backbone interact. energy: 0.369 local terms energy: -149.525739 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.103 (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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -421.957366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.957366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003649 (E_RNA) where: Base-Base interactions energy: -278.485 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.305 local terms energy: -143.213668 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -362.398920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.398920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.430834 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -95.330 Base-Backbone interact. energy: 0.544 local terms energy: -131.136004 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -340.918633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.126019 (E_RNA) where: Base-Base interactions energy: -218.942 where: short stacking energy: -96.064 Base-Backbone interact. energy: -1.298 local terms energy: -120.885794 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -329.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.872331 (E_RNA) where: Base-Base interactions energy: -204.177 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.416 local terms energy: -125.279764 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -308.416543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.416543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.677633 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -99.649 Base-Backbone interact. energy: -0.341 local terms energy: -98.693834 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -558.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513855 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -160.380 Base-Backbone interact. energy: -1.015 local terms energy: -176.769041 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -531.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224338 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.661 local terms energy: -162.582126 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -514.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058737 (E_RNA) where: Base-Base interactions energy: -359.452 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.281 local terms energy: -155.887759 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -43.764 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -469.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050666 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.370 local terms energy: -162.895753 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -445.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.541188 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -138.287 Base-Backbone interact. energy: 4.265 local terms energy: -145.282531 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -34.066 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -419.711643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.085863 (E_RNA) where: Base-Base interactions energy: -275.308 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.316 local terms energy: -144.461272 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -365.265390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408385 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.741 local terms energy: -138.307932 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -396.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.556433 (E_RNA) where: Base-Base interactions energy: -251.151 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.294 local terms energy: -145.110942 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -334.812588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911450 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.465 local terms energy: -114.767396 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -292.879759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.108334 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -76.240 Base-Backbone interact. energy: 0.037 local terms energy: -122.140897 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -559.768885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999498 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.576 local terms energy: -176.209011 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -524.708425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060383 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.368 local terms energy: -163.688806 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -538.356296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741450 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.335 local terms energy: -174.868946 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -466.657808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899676 (E_RNA) where: Base-Base interactions energy: -309.985 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.212 local terms energy: -156.703488 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -464.949583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.362246 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.327 local terms energy: -159.631095 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -458.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.159089 (E_RNA) where: Base-Base interactions energy: -311.726 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.400 local terms energy: -146.032658 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -359.004192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.581060 (E_RNA) where: Base-Base interactions energy: -251.072 where: short stacking energy: -95.498 Base-Backbone interact. energy: 5.024 local terms energy: -113.533273 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -393.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578746 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.141 local terms energy: -142.937034 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -369.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.601631 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -107.997 Base-Backbone interact. energy: -0.515 local terms energy: -131.473720 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -25.786 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -318.773581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.773581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180182 (E_RNA) where: Base-Base interactions energy: -205.888 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.282 local terms energy: -113.010044 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -17.472 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -562.175174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329440 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.733 local terms energy: -178.857902 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -533.157976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245101 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -151.299 Base-Backbone interact. energy: -1.891 local terms energy: -157.447281 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -537.809331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.809331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940169 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.174 local terms energy: -164.841903 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -462.296860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.739748 (E_RNA) where: Base-Base interactions energy: -294.720 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.474 local terms energy: -167.545483 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -444.480109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.480109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672960 (E_RNA) where: Base-Base interactions energy: -301.090 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.826 local terms energy: -142.757372 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -36.880 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -412.480781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.480781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923275 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -106.397 Base-Backbone interact. energy: 0.023 local terms energy: -134.055028 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.548 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -423.591806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.354020 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.333 local terms energy: -136.029691 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -334.363291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.413054 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -100.247 Base-Backbone interact. energy: 2.024 local terms energy: -129.078914 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.050 (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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -327.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.385604 (E_RNA) where: Base-Base interactions energy: -198.895 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.995 local terms energy: -128.494743 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -17.709 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -323.005311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.416815 (E_RNA) where: Base-Base interactions energy: -203.886 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.371 local terms energy: -119.159497 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -548.541981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036168 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -163.505 Base-Backbone interact. energy: 1.210 local terms energy: -171.182999 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -51.606 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -539.620584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888880 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.640 local terms energy: -176.265303 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.148 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -539.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.009550 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -155.074 Base-Backbone interact. energy: -1.066 local terms energy: -163.739946 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -484.644672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.903627 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.516 local terms energy: -158.146843 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -451.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.788194 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.153 local terms energy: -155.864890 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -441.103993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.103993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.171406 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -138.547 Base-Backbone interact. energy: 0.046 local terms energy: -161.171744 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -408.241401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.241401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.447545 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.964 local terms energy: -154.067987 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -31.995 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -334.418046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744979 (E_RNA) where: Base-Base interactions energy: -206.675 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.356 local terms energy: -127.713423 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -307.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167322 (E_RNA) where: Base-Base interactions energy: -190.692 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.327 local terms energy: -116.147871 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -305.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.448574 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.475 local terms energy: -126.272734 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -548.140429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239450 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.166 local terms energy: -174.835934 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -547.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730740 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.948 local terms energy: -179.462796 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -529.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109947 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -155.229 Base-Backbone interact. energy: -1.063 local terms energy: -165.004053 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -468.764842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849867 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.026 local terms energy: -147.858418 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -451.816036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.816036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.569967 (E_RNA) where: Base-Base interactions energy: -300.091 where: short stacking energy: -124.813 Base-Backbone interact. energy: -1.012 local terms energy: -151.466672 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -429.049563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.179550 (E_RNA) where: Base-Base interactions energy: -281.692 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.183 local terms energy: -147.304284 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -394.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.416677 (E_RNA) where: Base-Base interactions energy: -271.834 where: short stacking energy: -112.035 Base-Backbone interact. energy: -1.524 local terms energy: -122.057922 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -359.506346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.766528 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -113.025 Base-Backbone interact. energy: 2.049 local terms energy: -125.948831 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -314.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028337 (E_RNA) where: Base-Base interactions energy: -191.801 where: short stacking energy: -82.053 Base-Backbone interact. energy: 1.167 local terms energy: -123.394320 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -313.312997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.312997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.808373 (E_RNA) where: Base-Base interactions energy: -206.684 where: short stacking energy: -98.255 Base-Backbone interact. energy: 0.313 local terms energy: -107.437413 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -559.985830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207730 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.241 local terms energy: -171.206870 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -539.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805848 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.462 local terms energy: -166.193164 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -512.552065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795307 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.658 local terms energy: -168.355259 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -474.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.250406 (E_RNA) where: Base-Base interactions energy: -311.321 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.159 local terms energy: -162.770330 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -456.253805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.426517 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -130.121 Base-Backbone interact. energy: -1.084 local terms energy: -163.103340 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -410.945111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.945111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.152477 (E_RNA) where: Base-Base interactions energy: -264.406 where: short stacking energy: -106.718 Base-Backbone interact. energy: -0.730 local terms energy: -146.016212 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -343.888302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.291862 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -100.927 Base-Backbone interact. energy: 0.995 local terms energy: -131.610237 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -352.619442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.934668 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.665 local terms energy: -132.712542 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -336.277880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.904324 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -97.241 Base-Backbone interact. energy: 2.007 local terms energy: -130.386733 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -29.102 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -323.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907090 (E_RNA) where: Base-Base interactions energy: -198.217 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.020 local terms energy: -125.670201 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.001 (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: 226 Temperature: 0.900000 Total energy: -552.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869094 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -162.901 Base-Backbone interact. energy: -1.781 local terms energy: -169.631905 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.870 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -540.170834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228888 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.477 local terms energy: -181.737217 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -526.172418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.658791 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.467 local terms energy: -172.337918 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -463.209273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729341 (E_RNA) where: Base-Base interactions energy: -305.546 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.056 local terms energy: -158.127157 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -447.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.363380 (E_RNA) where: Base-Base interactions energy: -290.847 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.607 local terms energy: -155.909675 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.536 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -428.977809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.150122 (E_RNA) where: Base-Base interactions energy: -275.572 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.462 local terms energy: -153.116001 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -376.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.299086 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.591 local terms energy: -147.026430 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -331.903005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.368165 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -83.869 Base-Backbone interact. energy: 0.762 local terms energy: -131.065502 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -289.239531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.239531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.364318 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -75.967 Base-Backbone interact. energy: -0.396 local terms energy: -104.922006 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -302.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.236926 (E_RNA) where: Base-Base interactions energy: -179.111 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.714 local terms energy: -122.412477 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.302 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -546.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884204 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.345 local terms energy: -172.293492 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -556.144753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446579 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.972 local terms energy: -174.364222 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -525.953650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372177 (E_RNA) where: Base-Base interactions energy: -353.027 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.920 local terms energy: -172.425025 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -469.241045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.241045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431839 (E_RNA) where: Base-Base interactions energy: -305.133 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.655 local terms energy: -163.644313 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -35.467 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -441.635412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.635412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.774021 (E_RNA) where: Base-Base interactions energy: -295.555 where: short stacking energy: -138.166 Base-Backbone interact. energy: 1.004 local terms energy: -147.222561 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -436.777782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.777782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.851387 (E_RNA) where: Base-Base interactions energy: -293.011 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.873 local terms energy: -142.966581 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -352.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.050711 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.500 local terms energy: -135.072645 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -359.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123295 (E_RNA) where: Base-Base interactions energy: -232.143 where: short stacking energy: -95.156 Base-Backbone interact. energy: -1.543 local terms energy: -126.437100 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. 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: -328.311228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357907 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.373 local terms energy: -129.619201 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.047 (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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -316.230271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357369 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -89.796 Base-Backbone interact. energy: -1.255 local terms energy: -116.907897 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -553.763892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255960 (E_RNA) where: Base-Base interactions energy: -380.982 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.335 local terms energy: -172.939803 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -514.732848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946973 (E_RNA) where: Base-Base interactions energy: -342.015 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.901 local terms energy: -172.031157 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -520.509458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.276755 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -151.043 Base-Backbone interact. energy: -1.623 local terms energy: -164.949726 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -463.652727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104413 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -147.251 Base-Backbone interact. energy: 0.210 local terms energy: -154.115069 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.863 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -440.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.909833 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.254 local terms energy: -166.839388 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -418.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.902845 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.042 local terms energy: -156.192555 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -350.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762058 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.375 local terms energy: -130.889750 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -361.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809408 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -114.945 Base-Backbone interact. energy: 0.009 local terms energy: -139.017805 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -330.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.547449 (E_RNA) where: Base-Base interactions energy: -214.704 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.520 local terms energy: -115.323448 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -298.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584382 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.540 local terms energy: -119.818483 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -537.940292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488317 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -153.730 Base-Backbone interact. energy: 1.248 local terms energy: -177.513747 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -522.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580897 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.205 local terms energy: -179.328361 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -521.939361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.229928 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -153.769 Base-Backbone interact. energy: 0.980 local terms energy: -162.360834 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -44.389 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: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -465.022434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.432157 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.455 local terms energy: -159.570073 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -40.409 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -434.428165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.428165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717342 (E_RNA) where: Base-Base interactions energy: -288.520 where: short stacking energy: -128.642 Base-Backbone interact. energy: -1.097 local terms energy: -145.100610 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -36.885 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -464.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733193 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.046 local terms energy: -148.470798 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -376.035448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.035448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361733 (E_RNA) where: Base-Base interactions energy: -232.803 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.814 local terms energy: -144.372365 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -359.902761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.327305 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.438 local terms energy: -138.637581 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -361.293348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.431956 (E_RNA) where: Base-Base interactions energy: -239.805 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.358 local terms energy: -121.269538 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -310.078683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.078683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.322980 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -91.292 Base-Backbone interact. energy: 0.928 local terms energy: -118.792954 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -18.877 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -547.153577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563817 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.702 local terms energy: -182.031670 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.511 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -520.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.126487 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.588 local terms energy: -163.885270 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -529.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292322 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -155.770 Base-Backbone interact. energy: -1.686 local terms energy: -174.815070 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -449.152836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.152836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.259298 (E_RNA) where: Base-Base interactions energy: -299.072 where: short stacking energy: -129.278 Base-Backbone interact. energy: 1.117 local terms energy: -151.304666 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -28.007 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -458.738959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.941488 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.252 local terms energy: -157.706715 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -420.403805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.403805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.482128 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.188 local terms energy: -152.981252 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -362.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.463728 (E_RNA) where: Base-Base interactions energy: -214.333 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.088 local terms energy: -148.043316 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -361.852309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.852309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258813 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -107.605 Base-Backbone interact. energy: -1.517 local terms energy: -130.015697 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -24.336 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -329.907504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.907504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965538 (E_RNA) where: Base-Base interactions energy: -208.920 where: short stacking energy: -98.052 Base-Backbone interact. energy: 1.177 local terms energy: -123.222668 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -308.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.671813 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.201 local terms energy: -117.074405 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.009 (S_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: 231 Temperature: 0.900000 Total energy: -547.842512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512792 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.103 local terms energy: -184.262561 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.254 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -539.268557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388722 (E_RNA) where: Base-Base interactions energy: -369.426 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.838 local terms energy: -169.124550 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -523.743911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388393 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -145.859 Base-Backbone interact. energy: -0.214 local terms energy: -164.504634 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.291 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -472.787910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.419384 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -144.090 Base-Backbone interact. energy: 0.591 local terms energy: -155.167444 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -435.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.415017 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.185 local terms energy: -161.244598 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.028 (S_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: 231 Temperature: 1.150000 Total energy: -442.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.581292 (E_RNA) where: Base-Base interactions energy: -286.148 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.136 local terms energy: -157.297272 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -387.656118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.656118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.316272 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -117.164 Base-Backbone interact. energy: 0.001 local terms energy: -128.092718 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -25.928 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -352.905543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.319439 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -94.057 Base-Backbone interact. energy: 0.906 local terms energy: -129.669636 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -24.574 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -321.242964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.242964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486766 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.874 local terms energy: -125.906241 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -18.928 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -275.111094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.111094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284435 (E_RNA) where: Base-Base interactions energy: -167.177 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.696 local terms energy: -107.411676 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -558.986854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.124772 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -162.861 Base-Backbone interact. energy: -1.044 local terms energy: -185.907598 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -512.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777468 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.926 local terms energy: -162.113886 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -523.283910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713244 (E_RNA) where: Base-Base interactions energy: -361.698 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.135 local terms energy: -162.150686 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -461.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175101 (E_RNA) where: Base-Base interactions energy: -301.826 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.043 local terms energy: -160.305523 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -429.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.149028 (E_RNA) where: Base-Base interactions energy: -281.091 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.745 local terms energy: -148.313233 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -418.894702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.894702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.037212 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.491 local terms energy: -151.758184 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -402.257446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639414 (E_RNA) where: Base-Base interactions energy: -266.844 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.156 local terms energy: -135.640024 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -25.838 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -379.579428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.878713 (E_RNA) where: Base-Base interactions energy: -241.374 where: short stacking energy: -110.929 Base-Backbone interact. energy: -1.030 local terms energy: -137.474801 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -335.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892132 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -99.811 Base-Backbone interact. energy: 1.398 local terms energy: -120.451381 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -288.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.848500 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -81.949 Base-Backbone interact. energy: 1.231 local terms energy: -123.258827 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -556.870564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898551 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -165.415 Base-Backbone interact. energy: -1.510 local terms energy: -185.551131 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -551.885303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390216 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -167.945 Base-Backbone interact. energy: 0.001 local terms energy: -172.658384 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -493.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.909833 (E_RNA) where: Base-Base interactions energy: -332.985 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.320 local terms energy: -160.604526 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -472.138924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677471 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.099 local terms energy: -154.858949 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -445.202601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.202601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.532486 (E_RNA) where: Base-Base interactions energy: -287.125 where: short stacking energy: -126.109 Base-Backbone interact. energy: 0.149 local terms energy: -158.556366 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -405.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950912 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.126 local terms energy: -140.869191 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -410.437028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.437028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550885 (E_RNA) where: Base-Base interactions energy: -262.830 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.443 local terms energy: -147.277905 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -335.172039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.266306 (E_RNA) where: Base-Base interactions energy: -207.738 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.892 local terms energy: -126.636809 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -334.498864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777333 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.527 local terms energy: -122.412409 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -23.333 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -294.652631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.652631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.866240 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -77.746 Base-Backbone interact. energy: 0.085 local terms energy: -120.512133 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -543.804080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196094 (E_RNA) where: Base-Base interactions energy: -365.964 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.625 local terms energy: -177.606945 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -545.752137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.752137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841487 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.627 local terms energy: -174.150808 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -475.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.178512 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -145.792 Base-Backbone interact. energy: 0.619 local terms energy: -162.409712 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -42.981 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -460.680177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.347359 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.575 local terms energy: -148.435470 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -455.429106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399666 (E_RNA) where: Base-Base interactions energy: -304.366 where: short stacking energy: -142.495 Base-Backbone interact. energy: -1.351 local terms energy: -150.681890 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -432.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.035456 (E_RNA) where: Base-Base interactions energy: -277.109 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.270 local terms energy: -155.656270 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -32.696 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -424.787749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.787749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.030518 (E_RNA) where: Base-Base interactions energy: -269.137 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.114 local terms energy: -155.780075 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -321.577088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703463 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.634 local terms energy: -122.158239 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.126 (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: 234 Temperature: 1.300000 Total energy: -348.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.230942 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -96.097 Base-Backbone interact. energy: -0.807 local terms energy: -137.111120 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -20.852 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -304.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073463 (E_RNA) where: Base-Base interactions energy: -179.434 where: short stacking energy: -75.690 Base-Backbone interact. energy: 0.688 local terms energy: -126.326892 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -559.538005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949301 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.932 local terms energy: -173.910033 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -535.647956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038646 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -153.771 Base-Backbone interact. energy: -1.777 local terms energy: -179.701686 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.335 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -480.803770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.803770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.078972 (E_RNA) where: Base-Base interactions energy: -323.518 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.222 local terms energy: -157.339306 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -38.911 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -460.831999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.043959 (E_RNA) where: Base-Base interactions energy: -308.517 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.126 local terms energy: -152.400558 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -468.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.805357 (E_RNA) where: Base-Base interactions energy: -314.936 where: short stacking energy: -131.880 Base-Backbone interact. energy: 0.036 local terms energy: -153.904858 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.114 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -397.983985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.983985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.910438 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.117 local terms energy: -144.655618 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -416.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.607625 (E_RNA) where: Base-Base interactions energy: -279.826 where: short stacking energy: -117.223 Base-Backbone interact. energy: -1.383 local terms energy: -135.398388 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -31.445 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -331.250809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.250809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566111 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.098 local terms energy: -136.538014 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -309.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024336 (E_RNA) where: Base-Base interactions energy: -198.199 where: short stacking energy: -96.085 Base-Backbone interact. energy: 1.203 local terms energy: -113.028097 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -317.914079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.914079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.459305 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -86.972 Base-Backbone interact. energy: 0.376 local terms energy: -138.556983 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -558.316042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366015 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.663 local terms energy: -177.005379 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -531.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429467 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -145.209 Base-Backbone interact. energy: 0.440 local terms energy: -170.015630 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -478.731993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.828827 (E_RNA) where: Base-Base interactions energy: -318.363 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.193 local terms energy: -160.272997 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -468.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769442 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.896 local terms energy: -163.847216 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -455.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.555013 (E_RNA) where: Base-Base interactions energy: -303.451 where: short stacking energy: -136.326 Base-Backbone interact. energy: 0.678 local terms energy: -152.781623 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -400.187636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.187636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397529 (E_RNA) where: Base-Base interactions energy: -261.105 where: short stacking energy: -115.167 Base-Backbone interact. energy: 0.087 local terms energy: -139.379356 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -393.017813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.017813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.183581 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -113.240 Base-Backbone interact. energy: -1.176 local terms energy: -143.092005 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -349.814082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.814082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064499 (E_RNA) where: Base-Base interactions energy: -226.939 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.253 local terms energy: -122.871809 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -310.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.691529 (E_RNA) where: Base-Base interactions energy: -190.279 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.432 local terms energy: -119.979558 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -291.624623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.624623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.625181 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -80.094 Base-Backbone interact. energy: 3.022 local terms energy: -109.011292 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.001 (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: 237 Temperature: 0.900000 Total energy: -553.038984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322605 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.178 local terms energy: -181.578181 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -45.917 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -533.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697556 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -154.462 Base-Backbone interact. energy: 0.393 local terms energy: -176.256924 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.273 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -476.188187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.635823 (E_RNA) where: Base-Base interactions energy: -317.053 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.267 local terms energy: -159.315631 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -469.203347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.743961 (E_RNA) where: Base-Base interactions energy: -311.665 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.045 local terms energy: -158.034512 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -447.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296616 (E_RNA) where: Base-Base interactions energy: -297.125 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.370 local terms energy: -150.801774 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -37.089 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -389.603206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.887376 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -93.961 Base-Backbone interact. energy: -1.380 local terms energy: -149.308590 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -26.019 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -425.696088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.783030 (E_RNA) where: Base-Base interactions energy: -277.651 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.244 local terms energy: -147.887784 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -358.531405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.531405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.691671 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -104.422 Base-Backbone interact. energy: -1.901 local terms energy: -126.662537 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -322.661780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720796 (E_RNA) where: Base-Base interactions energy: -196.917 where: short stacking energy: -99.613 Base-Backbone interact. energy: -1.587 local terms energy: -124.216629 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -305.441676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.441676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.627530 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -79.025 Base-Backbone interact. energy: 2.329 local terms energy: -114.372981 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -551.363175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990936 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.323 local terms energy: -173.502739 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -43.413 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -542.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060400 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.073 local terms energy: -157.567749 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -480.812850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.812850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316048 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.082 local terms energy: -156.559726 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -458.432915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.432915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.618774 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -130.123 Base-Backbone interact. energy: -1.440 local terms energy: -143.778043 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -463.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.541272 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.613 local terms energy: -152.862890 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -431.315157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.315157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329213 (E_RNA) where: Base-Base interactions energy: -276.762 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.505 local terms energy: -155.062687 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -32.585 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -400.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950598 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.126 local terms energy: -147.681403 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -328.036919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210222 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.962 local terms energy: -123.966264 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -313.845200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970445 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.168 local terms energy: -121.333000 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -324.580610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258482 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -97.788 Base-Backbone interact. energy: -0.594 local terms energy: -132.453285 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -556.141038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426034 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.364 local terms energy: -175.176314 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.315 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -546.967426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378612 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -155.880 Base-Backbone interact. energy: -1.989 local terms energy: -173.395117 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -483.935477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177748 (E_RNA) where: Base-Base interactions energy: -327.036 where: short stacking energy: -150.503 Base-Backbone interact. energy: 0.010 local terms energy: -157.151861 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -493.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.763616 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.838 local terms energy: -170.566632 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -473.931129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.367768 (E_RNA) where: Base-Base interactions energy: -317.727 where: short stacking energy: -127.728 Base-Backbone interact. energy: -1.962 local terms energy: -154.678506 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -430.748422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.748422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.936888 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.229 local terms energy: -153.802421 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.251 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -399.337715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.337715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.733070 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.352 local terms energy: -142.413438 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -26.983 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -316.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.770379 (E_RNA) where: Base-Base interactions energy: -197.708 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.412 local terms energy: -118.649885 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -19.467 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -312.300171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.300171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.209130 (E_RNA) where: Base-Base interactions energy: -190.265 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.549 local terms energy: -122.394989 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -22.094 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -305.968897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.390706 (E_RNA) where: Base-Base interactions energy: -185.149 where: short stacking energy: -81.475 Base-Backbone interact. energy: 1.613 local terms energy: -122.855240 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -11.403 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -552.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042815 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.054 local terms energy: -175.180271 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -543.247902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385025 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.192 local terms energy: -167.896117 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -470.591238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.605678 (E_RNA) where: Base-Base interactions energy: -309.174 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.442 local terms energy: -160.990408 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.014 (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: 240 Temperature: 1.050000 Total energy: -480.881663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.321376 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.708 local terms energy: -156.002790 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -467.707780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.970542 (E_RNA) where: Base-Base interactions energy: -318.807 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.214 local terms energy: -148.949475 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -418.907709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.907709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.012348 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.517 local terms energy: -151.643940 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -408.930626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.930626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.096427 (E_RNA) where: Base-Base interactions energy: -283.108 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.227 local terms energy: -125.761433 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -335.765275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.874662 (E_RNA) where: Base-Base interactions energy: -218.509 where: short stacking energy: -90.750 Base-Backbone interact. energy: 0.130 local terms energy: -117.495390 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -312.399400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.498326 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.499 local terms energy: -115.211858 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -299.322346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.495693 (E_RNA) where: Base-Base interactions energy: -186.967 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.579 local terms energy: -111.949608 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -557.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048640 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.399 local terms energy: -174.774695 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -538.729005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.835376 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.119 local terms energy: -163.045694 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.156 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -501.289083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405677 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.415 local terms energy: -168.540548 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -491.143598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.143598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541980 (E_RNA) where: Base-Base interactions energy: -321.336 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.706 local terms energy: -169.499952 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -470.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775591 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.528 local terms energy: -148.341662 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -416.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.612287 (E_RNA) where: Base-Base interactions energy: -275.199 where: short stacking energy: -123.066 Base-Backbone interact. energy: 0.881 local terms energy: -142.294041 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -380.168021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.168021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371934 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.524 local terms energy: -139.194391 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -322.918899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.017552 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -97.033 Base-Backbone interact. energy: -1.286 local terms energy: -121.458914 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -331.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.639199 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -103.561 Base-Backbone interact. energy: 3.155 local terms energy: -129.227953 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -310.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.427251 (E_RNA) where: Base-Base interactions energy: -180.643 where: short stacking energy: -82.260 Base-Backbone interact. energy: 1.411 local terms energy: -131.195890 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -556.977709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107190 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.209 local terms energy: -178.065593 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -533.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990385 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.357 local terms energy: -171.160373 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -488.479327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.493303 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -151.222 Base-Backbone interact. energy: 0.664 local terms energy: -152.206988 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.014 (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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -487.039063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112124 (E_RNA) where: Base-Base interactions energy: -326.371 where: short stacking energy: -147.690 Base-Backbone interact. energy: 0.414 local terms energy: -161.154503 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -47.361 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -474.956709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.956709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002243 (E_RNA) where: Base-Base interactions energy: -317.879 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.104 local terms energy: -157.019726 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.046 (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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -412.471747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.471747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.685314 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -113.267 Base-Backbone interact. energy: -1.045 local terms energy: -145.253025 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -374.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444222 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.880 local terms energy: -149.663307 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -325.711920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.800454 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -92.225 Base-Backbone interact. energy: 0.043 local terms energy: -129.057095 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.089 (S_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: 242 Temperature: 1.300000 Total energy: -331.069855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.348665 (E_RNA) where: Base-Base interactions energy: -192.281 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.246 local terms energy: -138.821736 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -301.648538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.648538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.064538 (E_RNA) where: Base-Base interactions energy: -177.029 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.337 local terms energy: -125.698559 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -19.650 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -553.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895483 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -168.194 Base-Backbone interact. energy: -1.421 local terms energy: -170.637118 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.945 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -532.024578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132961 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.558 local terms energy: -185.593783 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -509.816270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116203 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.243 local terms energy: -165.749197 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -474.913984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282849 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.682 local terms energy: -152.610889 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.623 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -448.862508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.862508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.991759 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -129.150 Base-Backbone interact. energy: 1.126 local terms energy: -155.316896 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -433.795595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.959210 (E_RNA) where: Base-Base interactions energy: -289.478 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.519 local terms energy: -143.962116 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -365.922577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.922577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988721 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.217 local terms energy: -148.034915 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -22.463 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -317.426396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055638 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -97.805 Base-Backbone interact. energy: 0.528 local terms energy: -110.885104 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -23.621 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -352.947863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.947863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.089224 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.846 local terms energy: -126.289473 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -19.569 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -308.117299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.117299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.415924 (E_RNA) where: Base-Base interactions energy: -180.553 where: short stacking energy: -85.775 Base-Backbone interact. energy: 1.808 local terms energy: -129.671042 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -552.539937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458834 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.360 local terms energy: -178.139287 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -539.784193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483638 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -161.003 Base-Backbone interact. energy: 0.031 local terms energy: -166.785823 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -39.552 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -496.888494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255936 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.374 local terms energy: -162.335636 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -470.476219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.102128 (E_RNA) where: Base-Base interactions energy: -315.386 where: short stacking energy: -136.987 Base-Backbone interact. energy: -1.349 local terms energy: -154.366412 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -39.299 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -456.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.439048 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -131.311 Base-Backbone interact. energy: 2.596 local terms energy: -164.382051 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -438.344882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.344882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.790653 (E_RNA) where: Base-Base interactions energy: -292.549 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.313 local terms energy: -145.928887 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -339.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762407 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.397 local terms energy: -132.314417 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -334.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.256615 (E_RNA) where: Base-Base interactions energy: -204.678 where: short stacking energy: -104.343 Base-Backbone interact. energy: -1.037 local terms energy: -128.541576 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -323.696655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.120528 (E_RNA) where: Base-Base interactions energy: -204.931 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.515 local terms energy: -118.674297 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -22.975 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -315.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.163951 (E_RNA) where: Base-Base interactions energy: -191.764 where: short stacking energy: -91.156 Base-Backbone interact. energy: 1.181 local terms energy: -124.580997 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -554.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105839 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -169.435 Base-Backbone interact. energy: -1.844 local terms energy: -166.975607 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -529.954662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.954662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986572 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.400 local terms energy: -167.046443 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.032 (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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -534.054326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514097 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.138 local terms energy: -162.951701 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -455.972464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199195 (E_RNA) where: Base-Base interactions energy: -309.942 where: short stacking energy: -125.268 Base-Backbone interact. energy: 0.946 local terms energy: -147.203492 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.949 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -459.310957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.310957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.520844 (E_RNA) where: Base-Base interactions energy: -303.787 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.624 local terms energy: -155.109408 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -419.915454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.915454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.136722 (E_RNA) where: Base-Base interactions energy: -284.216 where: short stacking energy: -133.984 Base-Backbone interact. energy: 2.891 local terms energy: -138.811228 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -32.054 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -359.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.880163 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.118 local terms energy: -139.525034 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -352.693736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.774602 (E_RNA) where: Base-Base interactions energy: -225.241 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.307 local terms energy: -127.226368 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -348.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.371692 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.351 local terms energy: -121.454231 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -321.810457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.810457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331245 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -97.867 Base-Backbone interact. energy: 0.970 local terms energy: -112.909427 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -18.306 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -562.270293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498615 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -166.063 Base-Backbone interact. energy: -1.537 local terms energy: -177.874487 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -526.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638503 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -150.330 Base-Backbone interact. energy: 1.043 local terms energy: -172.125625 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -484.774239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314528 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.458 local terms energy: -163.875069 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -506.171961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.171961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507360 (E_RNA) where: Base-Base interactions energy: -353.573 where: short stacking energy: -147.574 Base-Backbone interact. energy: -1.045 local terms energy: -151.889461 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -473.637452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.637452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.708008 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -148.502 Base-Backbone interact. energy: 0.309 local terms energy: -163.716333 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -46.373 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -411.930782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.930782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.037347 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -122.556 Base-Backbone interact. energy: 0.028 local terms energy: -137.809279 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -378.458531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.458531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.599922 (E_RNA) where: Base-Base interactions energy: -243.515 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.475 local terms energy: -134.609515 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -26.671 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -333.283091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.283091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.760510 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.968 local terms energy: -132.729934 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -351.802840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.188529 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.392 local terms energy: -119.688949 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -26.297 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -306.207392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373449 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.372 local terms energy: -107.401785 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -546.633558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067046 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.543 local terms energy: -173.616981 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -43.528 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -513.003601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.003601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.003601 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.193 local terms energy: -169.526895 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -498.575517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.575517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.376238 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.067 local terms energy: -170.498182 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -496.443583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782112 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.641 local terms energy: -156.393275 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -471.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.377479 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.089 local terms energy: -154.949615 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -429.168980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.168980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.411507 (E_RNA) where: Base-Base interactions energy: -280.590 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.379 local terms energy: -148.442151 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -388.546270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.546270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623789 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -100.322 Base-Backbone interact. energy: -1.446 local terms energy: -124.329909 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -27.333 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -354.871826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.871826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104168 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.843 local terms energy: -113.820932 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -310.851510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.851510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.851510 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.581 local terms energy: -127.778619 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -307.047511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.047511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.054247 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.718 local terms energy: -116.363068 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.007 (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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -541.489298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833202 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -157.642 Base-Backbone interact. energy: 1.660 local terms energy: -176.891513 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -546.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444185 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.341 local terms energy: -170.642207 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -502.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820370 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -147.555 Base-Backbone interact. energy: 0.579 local terms energy: -164.635147 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -514.973257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007966 (E_RNA) where: Base-Base interactions energy: -338.202 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.991 local terms energy: -175.814521 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -434.244610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.244610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.485908 (E_RNA) where: Base-Base interactions energy: -283.636 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.344 local terms energy: -150.506342 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -426.612987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.176679 (E_RNA) where: Base-Base interactions energy: -285.698 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.053 local terms energy: -141.425539 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -347.913050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.486884 (E_RNA) where: Base-Base interactions energy: -226.401 where: short stacking energy: -102.285 Base-Backbone interact. energy: -1.802 local terms energy: -120.283487 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -322.338838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.338838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497209 (E_RNA) where: Base-Base interactions energy: -201.852 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.022 local terms energy: -120.623458 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -309.763995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.842909 (E_RNA) where: Base-Base interactions energy: -191.914 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.238 local terms energy: -117.690544 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.079 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -301.603310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.603310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.805861 (E_RNA) where: Base-Base interactions energy: -196.476 where: short stacking energy: -83.316 Base-Backbone interact. energy: 1.460 local terms energy: -106.789593 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -554.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348059 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.171 local terms energy: -171.560020 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -504.067099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.198742 (E_RNA) where: Base-Base interactions energy: -327.327 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.359 local terms energy: -176.512642 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -42.392 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -518.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.413635 (E_RNA) where: Base-Base interactions energy: -353.559 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.808 local terms energy: -164.046639 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -523.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.666741 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -164.549 Base-Backbone interact. energy: 0.750 local terms energy: -161.773549 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -400.931896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.931896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.962666 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.381 local terms energy: -139.628514 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.031 (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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -452.670875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.827310 (E_RNA) where: Base-Base interactions energy: -301.534 where: short stacking energy: -129.832 Base-Backbone interact. energy: -1.150 local terms energy: -150.143482 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -354.133370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.133370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.533318 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -99.106 Base-Backbone interact. energy: -1.221 local terms energy: -126.654507 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -318.299083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.422870 (E_RNA) where: Base-Base interactions energy: -181.754 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.579 local terms energy: -136.090028 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -312.644173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.644173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843675 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.407 local terms energy: -127.668292 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -307.784893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.131869 (E_RNA) where: Base-Base interactions energy: -176.777 where: short stacking energy: -76.551 Base-Backbone interact. energy: 1.690 local terms energy: -133.044444 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -549.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619250 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.041 local terms energy: -176.700829 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -499.807831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.869478 (E_RNA) where: Base-Base interactions energy: -335.274 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.585 local terms energy: -164.010548 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.062 (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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -519.295238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354382 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.248 local terms energy: -156.119833 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -503.017810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.017810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271584 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.313 local terms energy: -170.400623 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.254 (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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -458.561771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.561771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.901943 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.247 local terms energy: -165.120036 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -370.877098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.162208 (E_RNA) where: Base-Base interactions energy: -227.070 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.042 local terms energy: -144.050862 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -27.829 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -384.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.125717 (E_RNA) where: Base-Base interactions energy: -236.554 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.549 local terms energy: -148.022595 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -343.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886183 (E_RNA) where: Base-Base interactions energy: -197.884 where: short stacking energy: -91.494 Base-Backbone interact. energy: -0.083 local terms energy: -145.918402 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -314.212828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.212828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.583052 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -94.081 Base-Backbone interact. energy: -1.072 local terms energy: -112.879661 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -324.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.092948 (E_RNA) where: Base-Base interactions energy: -201.909 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.247 local terms energy: -122.936360 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -554.374423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886993 (E_RNA) where: Base-Base interactions energy: -383.531 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.290 local terms energy: -171.065249 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -530.677856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158067 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -158.750 Base-Backbone interact. energy: -2.770 local terms energy: -170.503737 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -496.536877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.840540 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -128.812 Base-Backbone interact. energy: -1.838 local terms energy: -170.671220 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -511.163522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523656 (E_RNA) where: Base-Base interactions energy: -354.925 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.702 local terms energy: -155.896281 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -449.500941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.796199 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -136.134 Base-Backbone interact. energy: 0.249 local terms energy: -150.881166 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -44.084 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -416.843753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.248263 (E_RNA) where: Base-Base interactions energy: -275.404 where: short stacking energy: -129.383 Base-Backbone interact. energy: 0.695 local terms energy: -142.539806 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -370.683725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.683725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.100309 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.111 local terms energy: -144.626875 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -30.455 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -315.474970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.474970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.799701 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.840 local terms energy: -110.242446 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -337.050121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.050121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273476 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.775 local terms energy: -116.325957 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -310.589827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.821556 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.933 local terms energy: -127.942387 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -541.695057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898858 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.199 local terms energy: -167.812825 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -543.470218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903665 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.396 local terms energy: -179.181084 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -52.836 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -516.629520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118873 (E_RNA) where: Base-Base interactions energy: -347.819 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.113 local terms energy: -169.186933 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.563 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -501.170235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.979598 (E_RNA) where: Base-Base interactions energy: -324.522 where: short stacking energy: -142.621 Base-Backbone interact. energy: -1.486 local terms energy: -175.971727 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -455.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.393511 (E_RNA) where: Base-Base interactions energy: -299.749 where: short stacking energy: -128.072 Base-Backbone interact. energy: 0.003 local terms energy: -156.647815 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -36.671 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -398.985309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118727 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.372 local terms energy: -148.671140 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -326.688733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.688733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.022158 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -98.583 Base-Backbone interact. energy: 0.837 local terms energy: -123.456022 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -22.681 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -328.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.912947 (E_RNA) where: Base-Base interactions energy: -187.359 where: short stacking energy: -95.364 Base-Backbone interact. energy: 2.487 local terms energy: -144.040541 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -344.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.293607 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -88.901 Base-Backbone interact. energy: -1.114 local terms energy: -132.763562 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -345.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.233176 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.049 local terms energy: -128.202260 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -551.685300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774338 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -171.203 Base-Backbone interact. energy: -1.147 local terms energy: -174.694670 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.089 (S_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: 253 Temperature: 0.950000 Total energy: -542.007051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.342269 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.127 local terms energy: -167.508788 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -529.790141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101778 (E_RNA) where: Base-Base interactions energy: -353.240 where: short stacking energy: -150.998 Base-Backbone interact. energy: -3.111 local terms energy: -173.750371 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -464.758729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.758729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350358 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -131.928 Base-Backbone interact. energy: -0.815 local terms energy: -157.784392 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -471.592485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984250 (E_RNA) where: Base-Base interactions energy: -318.043 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.033 local terms energy: -153.908500 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -407.547849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.547849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.376529 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.635 local terms energy: -153.189727 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -339.321665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.321665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.486060 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.232 local terms energy: -128.067909 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -338.392620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560882 (E_RNA) where: Base-Base interactions energy: -206.073 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.268 local terms energy: -132.220058 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -337.320658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.625521 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -84.742 Base-Backbone interact. energy: 0.101 local terms energy: -128.641211 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -24.277 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -304.541005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.541005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892717 (E_RNA) where: Base-Base interactions energy: -183.343 where: short stacking energy: -85.803 Base-Backbone interact. energy: 0.328 local terms energy: -121.877535 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -551.076978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163331 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.384 local terms energy: -175.464354 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -546.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725551 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.420 local terms energy: -171.426877 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -522.578907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.626453 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.258 local terms energy: -175.017831 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -480.616452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149811 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.421 local terms energy: -164.452904 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -425.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.330008 (E_RNA) where: Base-Base interactions energy: -278.075 where: short stacking energy: -116.640 Base-Backbone interact. energy: 0.339 local terms energy: -147.593439 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -422.293384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.293384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.806132 (E_RNA) where: Base-Base interactions energy: -286.541 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.324 local terms energy: -135.941039 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -362.366862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.377996 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -113.483 Base-Backbone interact. energy: 0.347 local terms energy: -131.557010 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -342.739890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.739890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540612 (E_RNA) where: Base-Base interactions energy: -206.922 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.217 local terms energy: -136.401624 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -306.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.298005 (E_RNA) where: Base-Base interactions energy: -187.263 where: short stacking energy: -87.001 Base-Backbone interact. energy: 1.275 local terms energy: -120.310425 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -313.993317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.173001 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.789 local terms energy: -129.466497 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -550.986793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042457 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.090 local terms energy: -179.647881 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -531.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638631 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -156.451 Base-Backbone interact. energy: -1.396 local terms energy: -167.793175 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -534.983049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.476170 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -154.376 Base-Backbone interact. energy: -1.420 local terms energy: -178.609363 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -47.236 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -474.912172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.912172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154185 (E_RNA) where: Base-Base interactions energy: -317.647 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.855 local terms energy: -156.651635 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -451.228567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.228567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441997 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -137.754 Base-Backbone interact. energy: -1.420 local terms energy: -150.713022 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -406.175909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.356356 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.343 local terms energy: -149.266921 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -372.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.434098 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.272 local terms energy: -142.979832 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -27.316 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -336.040444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.040444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092146 (E_RNA) where: Base-Base interactions energy: -214.585 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.420 local terms energy: -121.087653 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -315.871383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.871383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.901964 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.550 local terms energy: -124.920190 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -309.385071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.385071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.461530 (E_RNA) where: Base-Base interactions energy: -179.041 where: short stacking energy: -97.154 Base-Backbone interact. energy: 0.055 local terms energy: -130.475470 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -555.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657534 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -153.955 Base-Backbone interact. energy: -1.399 local terms energy: -169.242350 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -525.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231199 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.951 local terms energy: -165.972040 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -491.708683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184100 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.518 local terms energy: -161.237855 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -525.999110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344026 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.167 local terms energy: -167.803603 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -463.341891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.341891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098245 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.045 local terms energy: -156.025170 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -377.064198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.313119 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -120.384 Base-Backbone interact. energy: 1.357 local terms energy: -136.147785 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -432.972527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.972527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.257756 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -121.940 Base-Backbone interact. energy: 0.511 local terms energy: -151.994869 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.682 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -353.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990938 (E_RNA) where: Base-Base interactions energy: -210.294 where: short stacking energy: -98.379 Base-Backbone interact. energy: -1.247 local terms energy: -142.449587 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.011 (S_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: 256 Temperature: 1.300000 Total energy: -297.320669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.320669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.391898 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -78.609 Base-Backbone interact. energy: 0.032 local terms energy: -116.658803 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -11.664 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -312.976561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.976561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.127659 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -77.182 Base-Backbone interact. energy: 1.278 local terms energy: -126.541936 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.151 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -549.672258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200146 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.316 local terms energy: -166.962863 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -44.688 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -528.684917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081612 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -153.148 Base-Backbone interact. energy: -2.354 local terms energy: -172.199547 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -41.769 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -475.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973163 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.090 local terms energy: -166.571414 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -520.137222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084764 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.053 local terms energy: -153.763855 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -453.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.445155 (E_RNA) where: Base-Base interactions energy: -302.163 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.187 local terms energy: -152.095105 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -427.177807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.177807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.962547 (E_RNA) where: Base-Base interactions energy: -279.865 where: short stacking energy: -114.834 Base-Backbone interact. energy: 0.179 local terms energy: -148.276117 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -30.854 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -389.190081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.016660 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.447 local terms energy: -156.241801 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -323.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958578 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.456 local terms energy: -123.791851 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -314.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.272331 (E_RNA) where: Base-Base interactions energy: -181.741 where: short stacking energy: -83.767 Base-Backbone interact. energy: -0.294 local terms energy: -132.237092 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -302.443041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.443041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.547560 (E_RNA) where: Base-Base interactions energy: -192.528 where: short stacking energy: -77.009 Base-Backbone interact. energy: -1.940 local terms energy: -108.079848 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -546.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719315 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.393 local terms energy: -179.720308 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -558.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305107 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.349 local terms energy: -168.506641 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -42.723 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -536.874186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468697 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.154 local terms energy: -174.741679 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -470.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118378 (E_RNA) where: Base-Base interactions energy: -314.462 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.227 local terms energy: -156.429241 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -44.986 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: 258 Temperature: 1.100000 Total energy: -445.506807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.506807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.893675 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.664 local terms energy: -157.251157 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -45.102 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -452.187332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730728 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -135.253 Base-Backbone interact. energy: 1.087 local terms energy: -144.819162 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -373.786443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895845 (E_RNA) where: Base-Base interactions energy: -236.699 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.338 local terms energy: -136.858904 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -328.240503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.240503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.444510 (E_RNA) where: Base-Base interactions energy: -205.751 where: short stacking energy: -89.817 Base-Backbone interact. energy: -1.152 local terms energy: -121.541425 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -322.684389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.969312 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -101.065 Base-Backbone interact. energy: 0.369 local terms energy: -116.297943 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -291.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634498 (E_RNA) where: Base-Base interactions energy: -177.189 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.354 local terms energy: -114.091778 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -12.356 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -541.880352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400131 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -151.962 Base-Backbone interact. energy: 0.543 local terms energy: -172.909452 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -528.781022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.781022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891436 (E_RNA) where: Base-Base interactions energy: -353.403 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.561 local terms energy: -174.927185 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -527.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723262 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.203 local terms energy: -171.521169 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -471.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.915486 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -145.695 Base-Backbone interact. energy: 2.919 local terms energy: -165.459206 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -45.477 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -447.269386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.269386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.567096 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.516 local terms energy: -144.042993 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -374.672772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.941701 (E_RNA) where: Base-Base interactions energy: -223.680 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.146 local terms energy: -152.115843 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -436.648778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880021 (E_RNA) where: Base-Base interactions energy: -284.845 where: short stacking energy: -123.536 Base-Backbone interact. energy: 2.167 local terms energy: -154.201242 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -323.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.837518 (E_RNA) where: Base-Base interactions energy: -203.857 where: short stacking energy: -94.513 Base-Backbone interact. energy: -1.849 local terms energy: -118.131367 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -14.418 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -318.487665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.487665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.533657 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -102.021 Base-Backbone interact. energy: -0.318 local terms energy: -114.409860 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -308.232604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.232604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.663226 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.117 local terms energy: -111.897897 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -26.667 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -547.493137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857619 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -156.487 Base-Backbone interact. energy: 1.391 local terms energy: -181.052881 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.104 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -541.612622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.612622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810289 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.313 local terms energy: -175.534502 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -534.117045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969044 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -164.104 Base-Backbone interact. energy: -1.081 local terms energy: -164.427423 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -42.693 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -473.812500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.080572 (E_RNA) where: Base-Base interactions energy: -315.346 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.701 local terms energy: -158.033846 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -41.408 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -443.745007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.745007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.963797 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -146.086 Base-Backbone interact. energy: 1.130 local terms energy: -149.965278 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -388.826955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.826955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299813 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.544 local terms energy: -132.565977 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.027 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -342.323386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555498 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -91.031 Base-Backbone interact. energy: 0.883 local terms energy: -122.163892 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -403.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.064528 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.626 local terms energy: -133.859873 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -325.601057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.708358 (E_RNA) where: Base-Base interactions energy: -197.216 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.255 local terms energy: -128.237280 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -330.732248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.962105 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -101.644 Base-Backbone interact. energy: 1.686 local terms energy: -121.768800 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -17.387 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -553.240085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307718 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.021 local terms energy: -185.884390 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -522.958381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.958381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573199 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.222 local terms energy: -164.318806 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -513.019696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.019696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214792 (E_RNA) where: Base-Base interactions energy: -350.028 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.671 local terms energy: -162.515793 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -41.976 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -457.851018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096113 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.618 local terms energy: -160.426534 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.804 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -445.034936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.034936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.222990 (E_RNA) where: Base-Base interactions energy: -297.857 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.184 local terms energy: -147.182303 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -32.277 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -378.633348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.633348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878684 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.057 local terms energy: -136.631350 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -395.438790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.438790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134160 (E_RNA) where: Base-Base interactions energy: -249.944 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.176 local terms energy: -146.014535 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.253 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -393.050061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.050061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587034 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -109.103 Base-Backbone interact. energy: 0.795 local terms energy: -130.064293 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -323.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.636784 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.231 local terms energy: -128.038691 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -303.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.454537 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.986 local terms energy: -107.410008 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -12.915 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -546.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.350993 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -160.111 Base-Backbone interact. energy: -1.345 local terms energy: -191.674852 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -519.503832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649557 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.443 local terms energy: -163.971735 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -511.622760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231018 (E_RNA) where: Base-Base interactions energy: -356.492 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.441 local terms energy: -155.298172 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -467.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374943 (E_RNA) where: Base-Base interactions energy: -308.599 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.074 local terms energy: -159.702301 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -439.438208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.438208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.511421 (E_RNA) where: Base-Base interactions energy: -285.241 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.387 local terms energy: -153.883478 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.757 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -386.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.811577 (E_RNA) where: Base-Base interactions energy: -231.756 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.433 local terms energy: -154.622911 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -31.637 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -421.433117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.433117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.462757 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -131.323 Base-Backbone interact. energy: -0.857 local terms energy: -140.803687 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -386.841460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.472040 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.019 local terms energy: -147.756390 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -334.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.619685 (E_RNA) where: Base-Base interactions energy: -206.680 where: short stacking energy: -91.057 Base-Backbone interact. energy: -2.097 local terms energy: -125.842230 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -302.263945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.263945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311865 (E_RNA) where: Base-Base interactions energy: -177.309 where: short stacking energy: -68.090 Base-Backbone interact. energy: 2.369 local terms energy: -127.372179 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -550.741782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.741782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886832 (E_RNA) where: Base-Base interactions energy: -365.951 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.312 local terms energy: -185.622954 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -523.862736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047902 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.823 local terms energy: -157.857680 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -528.602391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592743 (E_RNA) where: Base-Base interactions energy: -356.357 where: short stacking energy: -154.954 Base-Backbone interact. energy: 2.728 local terms energy: -175.963128 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -53.828 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -450.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.812005 (E_RNA) where: Base-Base interactions energy: -291.252 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.519 local terms energy: -159.041477 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -453.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.650454 (E_RNA) where: Base-Base interactions energy: -288.995 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.866 local terms energy: -163.789703 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -425.708395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.708395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881391 (E_RNA) where: Base-Base interactions energy: -271.941 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.559 local terms energy: -153.380628 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -394.378656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.378656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.672070 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.715 local terms energy: -132.712432 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -341.243254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.304464 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -91.914 Base-Backbone interact. energy: 1.085 local terms energy: -136.183844 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -340.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.845357 (E_RNA) where: Base-Base interactions energy: -221.600 where: short stacking energy: -101.336 Base-Backbone interact. energy: -1.310 local terms energy: -117.935976 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -298.383869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.383869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.437837 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -78.430 Base-Backbone interact. energy: 1.363 local terms energy: -120.012999 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.054 (S_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: 264 Temperature: 0.900000 Total energy: -555.422890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910012 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.101 local terms energy: -181.057176 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.490 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -539.938752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455652 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -152.110 Base-Backbone interact. energy: 0.240 local terms energy: -168.783634 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -517.000638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.000638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078765 (E_RNA) where: Base-Base interactions energy: -349.581 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.215 local terms energy: -167.283628 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -444.051342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133037 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -145.438 Base-Backbone interact. energy: -1.293 local terms energy: -149.793018 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -470.950380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.950380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482219 (E_RNA) where: Base-Base interactions energy: -308.276 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.288 local terms energy: -162.918509 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -425.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.036531 (E_RNA) where: Base-Base interactions energy: -293.569 where: short stacking energy: -125.383 Base-Backbone interact. energy: -0.430 local terms energy: -132.037406 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -34.516 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007048 (E_RNA) where: Base-Base interactions energy: -250.084 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.237 local terms energy: -140.685872 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -349.434908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.434908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033736 (E_RNA) where: Base-Base interactions energy: -225.260 where: short stacking energy: -104.149 Base-Backbone interact. energy: 3.997 local terms energy: -128.771163 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -23.064 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -321.930341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.930341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.123825 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -88.789 Base-Backbone interact. energy: -1.564 local terms energy: -126.571416 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -316.951733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.240076 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -83.551 Base-Backbone interact. energy: 1.574 local terms energy: -121.865892 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -560.319930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555871 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -164.191 Base-Backbone interact. energy: 0.299 local terms energy: -169.083450 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -540.306515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530483 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.379 local terms energy: -174.169233 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -531.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779435 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.169 local terms energy: -166.675724 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -443.649094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796850 (E_RNA) where: Base-Base interactions energy: -284.331 where: short stacking energy: -128.029 Base-Backbone interact. energy: 0.538 local terms energy: -160.003674 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -433.789499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.789499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.022323 (E_RNA) where: Base-Base interactions energy: -283.778 where: short stacking energy: -122.434 Base-Backbone interact. energy: -1.592 local terms energy: -148.652006 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -27.480 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: 265 Temperature: 1.150000 Total energy: -392.501949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114767 (E_RNA) where: Base-Base interactions energy: -252.307 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.928 local terms energy: -139.879788 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -434.243198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.243198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430829 (E_RNA) where: Base-Base interactions energy: -281.607 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.461 local terms energy: -152.362883 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -373.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.420834 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -113.752 Base-Backbone interact. energy: 3.631 local terms energy: -131.777577 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -323.342050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.555720 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -88.053 Base-Backbone interact. energy: 1.028 local terms energy: -126.830950 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -316.360749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.519689 (E_RNA) where: Base-Base interactions energy: -193.357 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.538 local terms energy: -122.624776 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -551.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747480 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -170.216 Base-Backbone interact. energy: -1.698 local terms energy: -181.458444 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -544.242335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066694 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.477 local terms energy: -166.850051 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -530.005261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.225192 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.070 local terms energy: -174.172065 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -470.673121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.673121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274520 (E_RNA) where: Base-Base interactions energy: -309.833 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.421 local terms energy: -161.020280 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -408.876952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.964221 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.254 local terms energy: -152.579537 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -418.607801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.607801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.780347 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -117.138 Base-Backbone interact. energy: 2.245 local terms energy: -132.129281 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -418.043124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.043124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.347724 (E_RNA) where: Base-Base interactions energy: -275.254 where: short stacking energy: -123.415 Base-Backbone interact. energy: 0.484 local terms energy: -143.577558 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -31.868 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -358.903225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.903225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060863 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -92.137 Base-Backbone interact. energy: 0.319 local terms energy: -131.726189 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -302.555577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.555577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.064976 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -93.558 Base-Backbone interact. energy: 2.688 local terms energy: -111.239478 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -301.890711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.890711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.257459 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -72.084 Base-Backbone interact. energy: 2.508 local terms energy: -110.686784 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -545.966203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394119 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.097 local terms energy: -165.916852 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -533.840372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282983 (E_RNA) where: Base-Base interactions energy: -363.942 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.474 local terms energy: -169.867100 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -522.380466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715740 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.436 local terms energy: -158.118506 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -462.193810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.193810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.704384 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.568 local terms energy: -158.003799 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -27.138 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -396.094098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.094098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.326536 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.416 local terms energy: -157.747379 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -392.463161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.502251 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -109.873 Base-Backbone interact. energy: 1.703 local terms energy: -146.947692 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -429.564128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.564128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.028209 (E_RNA) where: Base-Base interactions energy: -286.698 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.483 local terms energy: -142.847689 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -35.081 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -318.277865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.277865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.407306 (E_RNA) where: Base-Base interactions energy: -191.787 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.654 local terms energy: -125.966307 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -322.828215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967193 (E_RNA) where: Base-Base interactions energy: -196.276 where: short stacking energy: -91.509 Base-Backbone interact. energy: -1.952 local terms energy: -124.738936 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -324.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.477103 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.033 local terms energy: -115.456031 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -535.638561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.638561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.824450 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -150.157 Base-Backbone interact. energy: -1.396 local terms energy: -170.890422 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -544.264806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455750 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.309 local terms energy: -158.302307 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -40.447 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -534.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282431 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.813 local terms energy: -165.927724 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -485.460566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.460566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.779884 (E_RNA) where: Base-Base interactions energy: -313.376 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.139 local terms energy: -172.264726 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -431.153547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.153547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.208820 (E_RNA) where: Base-Base interactions energy: -275.083 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.870 local terms energy: -155.255460 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -371.027057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.352297 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.413 local terms energy: -133.379306 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -441.776430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.776430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.997332 (E_RNA) where: Base-Base interactions energy: -299.816 where: short stacking energy: -126.814 Base-Backbone interact. energy: 0.697 local terms energy: -142.878292 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -36.215 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -323.327469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.327469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583481 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.375 local terms energy: -133.333120 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -296.691917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.691917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787899 (E_RNA) where: Base-Base interactions energy: -173.388 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.420 local terms energy: -122.980724 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -302.340104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.731563 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -87.764 Base-Backbone interact. energy: -0.420 local terms energy: -126.141291 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -13.784 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -551.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911599 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.438 local terms energy: -174.788660 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.880 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -540.544205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830650 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -157.365 Base-Backbone interact. energy: 0.015 local terms energy: -170.003477 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -538.341988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344715 (E_RNA) where: Base-Base interactions energy: -371.404 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.093 local terms energy: -166.847227 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -478.315490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.829642 (E_RNA) where: Base-Base interactions energy: -309.769 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.257 local terms energy: -168.803993 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -410.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.904451 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -119.288 Base-Backbone interact. energy: 0.247 local terms energy: -151.365003 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -415.032292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.769933 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.535 local terms energy: -149.258999 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.284 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -329.228792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.883027 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.198 local terms energy: -102.219273 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -336.661848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.049185 (E_RNA) where: Base-Base interactions energy: -215.397 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.138 local terms energy: -121.514224 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -20.258 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -323.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153210 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -84.507 Base-Backbone interact. energy: 0.551 local terms energy: -123.703194 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -13.912 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -315.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.030472 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -98.757 Base-Backbone interact. energy: -1.109 local terms energy: -115.505973 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -556.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.585096 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -165.786 Base-Backbone interact. energy: -3.482 local terms energy: -181.626328 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -541.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.302468 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -160.829 Base-Backbone interact. energy: -1.606 local terms energy: -158.906067 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -41.632 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -494.140785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.140785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784259 (E_RNA) where: Base-Base interactions energy: -321.656 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.276 local terms energy: -172.851635 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -41.421 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -484.551666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.880342 (E_RNA) where: Base-Base interactions energy: -323.040 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.338 local terms energy: -161.502594 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -437.716710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.716710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.584824 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.892 local terms energy: -145.587746 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -399.297841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.297841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555877 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -113.739 Base-Backbone interact. energy: -1.665 local terms energy: -137.382958 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -361.617196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.870336 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -95.611 Base-Backbone interact. energy: -1.713 local terms energy: -128.884019 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -316.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.695366 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.378 local terms energy: -119.568041 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.082 (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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -314.053202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.053202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147317 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -91.882 Base-Backbone interact. energy: -1.554 local terms energy: -126.727862 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -307.321030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.321030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.930279 (E_RNA) where: Base-Base interactions energy: -194.120 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.546 local terms energy: -113.263721 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -541.858944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037525 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.402 local terms energy: -173.332896 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -535.900529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003225 (E_RNA) where: Base-Base interactions energy: -360.284 where: short stacking energy: -161.286 Base-Backbone interact. energy: 4.335 local terms energy: -180.053874 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -487.888104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926432 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.046 local terms energy: -163.102184 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -464.059381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.507319 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.925 local terms energy: -151.604118 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -471.791977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.791977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.791977 (E_RNA) where: Base-Base interactions energy: -315.541 where: short stacking energy: -127.626 Base-Backbone interact. energy: -1.054 local terms energy: -155.196939 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -381.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266984 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -100.750 Base-Backbone interact. energy: -1.024 local terms energy: -136.356088 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.048 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -406.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.020846 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.075 local terms energy: -143.417554 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.075 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -322.478399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.478399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.506045 (E_RNA) where: Base-Base interactions energy: -197.923 where: short stacking energy: -94.975 Base-Backbone interact. energy: -0.165 local terms energy: -124.418423 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.028 (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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -316.468102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.468102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.517566 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -82.709 Base-Backbone interact. energy: 0.188 local terms energy: -120.597735 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -296.288589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.288589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.730133 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.379 local terms energy: -129.275986 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -558.124785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198104 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.900 local terms energy: -180.186668 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -52.763 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -523.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931649 (E_RNA) where: Base-Base interactions energy: -351.022 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.922 local terms energy: -171.986829 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -45.343 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -491.884756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.884756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402944 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.797 local terms energy: -152.797063 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -460.652768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878465 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.516 local terms energy: -170.677797 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -42.932 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -495.752504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.797730 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -133.262 Base-Backbone interact. energy: 0.631 local terms energy: -155.513172 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -409.109401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.166168 (E_RNA) where: Base-Base interactions energy: -267.811 where: short stacking energy: -101.872 Base-Backbone interact. energy: 0.259 local terms energy: -141.614269 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -401.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.913499 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -115.585 Base-Backbone interact. energy: 0.178 local terms energy: -138.023821 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -347.814939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.814939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.987584 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.636 local terms energy: -115.943479 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -345.732630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890012 (E_RNA) where: Base-Base interactions energy: -206.167 where: short stacking energy: -93.133 Base-Backbone interact. energy: -1.807 local terms energy: -137.915558 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -304.974396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.974396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.031461 (E_RNA) where: Base-Base interactions energy: -193.688 where: short stacking energy: -89.352 Base-Backbone interact. energy: 0.006 local terms energy: -111.349350 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -548.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170899 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -169.616 Base-Backbone interact. energy: -1.200 local terms energy: -168.374074 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -534.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.045323 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.740 local terms energy: -167.533081 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -51.697 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -473.724528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.889427 (E_RNA) where: Base-Base interactions energy: -320.984 where: short stacking energy: -153.441 Base-Backbone interact. energy: 0.590 local terms energy: -153.495062 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -465.664693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168568 (E_RNA) where: Base-Base interactions energy: -310.322 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.004 local terms energy: -155.842516 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -45.336 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -507.404247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.404247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085097 (E_RNA) where: Base-Base interactions energy: -355.646 where: short stacking energy: -148.332 Base-Backbone interact. energy: 0.458 local terms energy: -152.897390 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -451.498667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819820 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -133.541 Base-Backbone interact. energy: 1.013 local terms energy: -149.526780 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -415.754224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.754224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.783410 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -123.610 Base-Backbone interact. energy: 0.929 local terms energy: -136.333656 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.029 (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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -335.854528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.854528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.944340 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.176 local terms energy: -133.756908 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -339.655094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.655094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.737222 (E_RNA) where: Base-Base interactions energy: -206.556 where: short stacking energy: -90.469 Base-Backbone interact. energy: -0.326 local terms energy: -132.854729 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -354.832090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.832090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045642 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -96.798 Base-Backbone interact. energy: -0.099 local terms energy: -138.582897 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -548.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881679 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -162.765 Base-Backbone interact. energy: 0.025 local terms energy: -175.634342 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -541.023178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.433381 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -149.325 Base-Backbone interact. energy: -1.011 local terms energy: -171.753645 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -510.611077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.611077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005870 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.536 local terms energy: -151.244988 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -45.038 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -482.832529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304769 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.126 local terms energy: -170.803726 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.378 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -478.517525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.517525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982155 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -132.977 Base-Backbone interact. energy: 0.128 local terms energy: -145.196718 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -434.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.801647 (E_RNA) where: Base-Base interactions energy: -288.088 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.095 local terms energy: -146.619293 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -431.128546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.128546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.684763 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -124.396 Base-Backbone interact. energy: 0.028 local terms energy: -146.652400 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -344.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635488 (E_RNA) where: Base-Base interactions energy: -208.447 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.452 local terms energy: -135.736265 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -349.260870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499755 (E_RNA) where: Base-Base interactions energy: -224.962 where: short stacking energy: -108.247 Base-Backbone interact. energy: -1.141 local terms energy: -123.396542 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -345.642575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.642575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063263 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -109.353 Base-Backbone interact. energy: 1.666 local terms energy: -135.809073 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -558.154076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295245 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.865 local terms energy: -173.449516 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -48.849 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -536.453882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961132 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -165.430 Base-Backbone interact. energy: 0.205 local terms energy: -164.623251 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -529.107314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.107314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700560 (E_RNA) where: Base-Base interactions energy: -353.549 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.624 local terms energy: -175.527788 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -468.376087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.376087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429154 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.162 local terms energy: -164.061355 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -471.505894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856689 (E_RNA) where: Base-Base interactions energy: -325.780 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.853 local terms energy: -145.224048 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -43.342 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -426.036102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.036102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.887890 (E_RNA) where: Base-Base interactions energy: -281.810 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.116 local terms energy: -144.961580 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -35.285 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -407.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836247 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.281 local terms energy: -147.684781 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -352.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.105710 (E_RNA) where: Base-Base interactions energy: -229.669 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.565 local terms energy: -122.871509 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -345.802145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.802145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.007148 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -103.997 Base-Backbone interact. energy: -1.378 local terms energy: -127.925271 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -335.566031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.566031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681379 (E_RNA) where: Base-Base interactions energy: -219.764 where: short stacking energy: -96.744 Base-Backbone interact. energy: 3.235 local terms energy: -119.152153 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -538.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135375 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.950 local terms energy: -166.449838 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -541.682364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852731 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -159.044 Base-Backbone interact. energy: -1.960 local terms energy: -166.738800 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -532.712108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350826 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.743 local terms energy: -164.006415 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -452.180082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.180082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.219531 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.125 local terms energy: -148.920708 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.039 (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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -442.966679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.205695 (E_RNA) where: Base-Base interactions energy: -293.521 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.923 local terms energy: -148.761785 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -434.552882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.552882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.660992 (E_RNA) where: Base-Base interactions energy: -282.597 where: short stacking energy: -121.626 Base-Backbone interact. energy: 0.587 local terms energy: -152.651378 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -396.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710800 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -114.343 Base-Backbone interact. energy: -1.988 local terms energy: -136.659611 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -387.774022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914208 (E_RNA) where: Base-Base interactions energy: -255.383 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.144 local terms energy: -132.387959 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -364.665359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.665359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882053 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.758 local terms energy: -135.653636 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -317.966003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.634097 (E_RNA) where: Base-Base interactions energy: -198.721 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.033 local terms energy: -119.880255 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -22.754 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -538.852279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297950 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -152.034 Base-Backbone interact. energy: -1.883 local terms energy: -172.451704 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -554.348282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853589 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.047 local terms energy: -182.260397 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -502.669777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944638 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -147.374 Base-Backbone interact. energy: -3.119 local terms energy: -160.443201 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -39.671 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -480.218107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328326 (E_RNA) where: Base-Base interactions energy: -320.933 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.396 local terms energy: -159.000077 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -456.874709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.874709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.998695 (E_RNA) where: Base-Base interactions energy: -293.127 where: short stacking energy: -140.757 Base-Backbone interact. energy: 0.086 local terms energy: -163.957521 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -429.482508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.482508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.709128 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.279 local terms energy: -153.372720 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -40.223 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -408.985916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.985916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.988464 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.599 local terms energy: -141.808497 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -385.986249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.270586 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -117.118 Base-Backbone interact. energy: 0.210 local terms energy: -135.653816 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -25.827 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -336.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780023 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.639 local terms energy: -139.105452 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -27.994 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -340.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651132 (E_RNA) where: Base-Base interactions energy: -208.481 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.403 local terms energy: -131.767304 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.025 (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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -541.114334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667108 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -161.803 Base-Backbone interact. energy: 0.023 local terms energy: -171.818508 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -543.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750861 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.468 local terms energy: -175.378807 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -529.799188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.799188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866582 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -146.458 Base-Backbone interact. energy: 0.552 local terms energy: -174.562511 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -463.957420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.178568 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.693 local terms energy: -160.367934 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -40.499 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -459.427471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.427471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098893 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.124 local terms energy: -164.009789 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -470.421955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.421955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.395486 (E_RNA) where: Base-Base interactions energy: -317.301 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.115 local terms energy: -153.979734 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -38.737 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -418.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.837195 (E_RNA) where: Base-Base interactions energy: -278.405 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.321 local terms energy: -140.111728 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -379.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134568 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -112.495 Base-Backbone interact. energy: 0.377 local terms energy: -124.828185 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -344.446207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.446207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.538539 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -106.668 Base-Backbone interact. energy: -1.172 local terms energy: -135.479529 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -298.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.382629 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -93.503 Base-Backbone interact. energy: 2.126 local terms energy: -129.486582 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -559.696849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215627 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.551 local terms energy: -180.866421 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -535.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631305 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -169.015 Base-Backbone interact. energy: 0.305 local terms energy: -170.055581 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -535.360371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370695 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.919 local terms energy: -170.826134 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -45.386 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -454.792543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484883 (E_RNA) where: Base-Base interactions energy: -315.675 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.010 local terms energy: -139.820831 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -40.494 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -457.448906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.448906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796949 (E_RNA) where: Base-Base interactions energy: -303.325 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.552 local terms energy: -153.919515 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -424.563625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.563625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.663302 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.100 local terms energy: -152.516335 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.100 (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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -398.434933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.669794 (E_RNA) where: Base-Base interactions energy: -265.199 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.668 local terms energy: -132.802561 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -30.926 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -397.733518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.733518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803719 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -119.169 Base-Backbone interact. energy: 1.337 local terms energy: -147.283692 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -362.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.014289 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -111.470 Base-Backbone interact. energy: -1.407 local terms energy: -121.137019 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -282.659289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.659289 (E_RNA) where: Base-Base interactions energy: -184.155 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.522 local terms energy: -97.982580 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -545.908765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.908765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214510 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.786 local terms energy: -169.750568 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -532.113184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.067872 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -159.584 Base-Backbone interact. energy: 1.400 local terms energy: -161.792983 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -46.576 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -530.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614603 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.718 local terms energy: -166.588935 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -463.113213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615780 (E_RNA) where: Base-Base interactions energy: -303.599 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.345 local terms energy: -159.671383 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -453.402985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.402985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.716396 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.114 local terms energy: -144.343978 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -442.942291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.176597 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -129.196 Base-Backbone interact. energy: -1.283 local terms energy: -144.172503 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.698 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -403.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.293564 (E_RNA) where: Base-Base interactions energy: -267.520 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.184 local terms energy: -135.589639 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -325.773160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.773160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073057 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -93.364 Base-Backbone interact. energy: -0.967 local terms energy: -123.565880 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -355.745338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.745338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.797348 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -104.213 Base-Backbone interact. energy: 0.032 local terms energy: -122.526200 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -311.086849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.086849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.792133 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.530 local terms energy: -119.722383 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -549.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027882 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -161.719 Base-Backbone interact. energy: 1.261 local terms energy: -183.999875 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.032 (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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -545.632510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714774 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -172.882 Base-Backbone interact. energy: 0.449 local terms energy: -187.080829 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -520.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288876 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.514 local terms energy: -157.346348 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -466.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.659085 (E_RNA) where: Base-Base interactions energy: -307.819 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.165 local terms energy: -158.674324 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.979 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -463.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.676474 (E_RNA) where: Base-Base interactions energy: -305.786 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.407 local terms energy: -157.483809 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -411.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.950341 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -114.950 Base-Backbone interact. energy: -0.313 local terms energy: -145.751188 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -30.232 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -401.633087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.633087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.567588 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -119.099 Base-Backbone interact. energy: 0.686 local terms energy: -142.790489 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -343.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.164936 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -98.964 Base-Backbone interact. energy: -0.189 local terms energy: -123.090321 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -345.799757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.799757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.174604 (E_RNA) where: Base-Base interactions energy: -218.054 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.675 local terms energy: -127.445309 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -323.869554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.869554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268148 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.135 local terms energy: -125.737783 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -557.100974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347074 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.596 local terms energy: -184.616650 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -558.808291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879464 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -160.396 Base-Backbone interact. energy: 2.064 local terms energy: -183.736943 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -45.544 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -497.122610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760909 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.789 local terms energy: -175.887737 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -46.755 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -454.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.415257 (E_RNA) where: Base-Base interactions energy: -296.893 where: short stacking energy: -126.207 Base-Backbone interact. energy: 0.329 local terms energy: -158.851962 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -472.955916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.405165 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.004 local terms energy: -153.579186 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -398.596034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.802423 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -119.940 Base-Backbone interact. energy: 0.217 local terms energy: -136.189103 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -30.589 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -405.301808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.301808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.699901 (E_RNA) where: Base-Base interactions energy: -264.539 where: short stacking energy: -109.021 Base-Backbone interact. energy: -1.340 local terms energy: -139.820730 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -346.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.468897 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.210 local terms energy: -129.358274 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -358.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.806726 (E_RNA) where: Base-Base interactions energy: -231.651 where: short stacking energy: -115.076 Base-Backbone interact. energy: 0.074 local terms energy: -127.229489 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -344.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619114 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.810 local terms energy: -117.934249 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -546.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230438 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -167.204 Base-Backbone interact. energy: 0.206 local terms energy: -175.859678 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.506 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -540.250621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.557958 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.494 local terms energy: -168.932164 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -44.740 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: 283 Temperature: 1.000000 Total energy: -523.822229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.822229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120665 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -150.252 Base-Backbone interact. energy: 0.997 local terms energy: -164.000223 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -472.319228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017998 (E_RNA) where: Base-Base interactions energy: -327.387 where: short stacking energy: -138.584 Base-Backbone interact. energy: 0.129 local terms energy: -145.760453 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -464.804101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352649 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.241 local terms energy: -161.132374 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -427.799341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.799341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.320398 (E_RNA) where: Base-Base interactions energy: -297.003 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.307 local terms energy: -131.010193 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -28.119 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -417.971657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.971657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.377015 (E_RNA) where: Base-Base interactions energy: -289.505 where: short stacking energy: -109.009 Base-Backbone interact. energy: 2.895 local terms energy: -131.766737 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -29.681 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -385.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.918427 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -111.873 Base-Backbone interact. energy: -0.087 local terms energy: -146.535895 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -322.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.240525 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -87.286 Base-Backbone interact. energy: 0.700 local terms energy: -131.658662 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -292.726067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.726067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.203063 (E_RNA) where: Base-Base interactions energy: -190.202 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.991 local terms energy: -102.010828 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -560.655217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861579 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.149 local terms energy: -169.043920 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -52.819 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -528.729920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.132424 (E_RNA) where: Base-Base interactions energy: -355.096 where: short stacking energy: -153.696 Base-Backbone interact. energy: -1.968 local terms energy: -172.068633 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -42.662 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -479.873649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.428240 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -145.981 Base-Backbone interact. energy: -1.203 local terms energy: -165.532739 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -505.756421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000625 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -138.183 Base-Backbone interact. energy: 1.524 local terms energy: -159.644968 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.177 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -430.899586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.899586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.642112 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -122.976 Base-Backbone interact. energy: 0.262 local terms energy: -143.369435 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -32.137 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -441.842439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.842439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.722594 (E_RNA) where: Base-Base interactions energy: -290.634 where: short stacking energy: -130.075 Base-Backbone interact. energy: -1.945 local terms energy: -150.143509 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -30.274 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -406.200527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.200527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.455492 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -119.715 Base-Backbone interact. energy: 0.639 local terms energy: -132.801717 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -325.318299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.318299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.176668 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -104.503 Base-Backbone interact. energy: 0.063 local terms energy: -125.118737 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -308.230908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.230908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.290227 (E_RNA) where: Base-Base interactions energy: -178.318 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.662 local terms energy: -129.310566 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -321.143346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.267764 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -94.101 Base-Backbone interact. energy: 0.474 local terms energy: -135.762518 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -557.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.232076 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.454 local terms energy: -175.125244 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -525.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299431 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -141.396 Base-Backbone interact. energy: 0.174 local terms energy: -170.372306 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -466.991221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.237913 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.367 local terms energy: -154.303793 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -503.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603229 (E_RNA) where: Base-Base interactions energy: -345.841 where: short stacking energy: -155.325 Base-Backbone interact. energy: 0.008 local terms energy: -158.769751 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -456.838319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.838319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.286705 (E_RNA) where: Base-Base interactions energy: -305.913 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.179 local terms energy: -151.194587 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -443.793432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.304532 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.775 local terms energy: -151.752648 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -33.606 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -417.048491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150030 (E_RNA) where: Base-Base interactions energy: -282.571 where: short stacking energy: -125.278 Base-Backbone interact. energy: -1.520 local terms energy: -133.058961 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.849 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -340.029663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141675 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -97.273 Base-Backbone interact. energy: -2.167 local terms energy: -132.002120 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -308.508854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.508854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.223046 (E_RNA) where: Base-Base interactions energy: -183.639 where: short stacking energy: -98.108 Base-Backbone interact. energy: 0.156 local terms energy: -125.740651 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.714 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -316.091859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364689 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.128 local terms energy: -125.347550 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -555.025756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163223 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -160.729 Base-Backbone interact. energy: 0.381 local terms energy: -177.970795 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -537.518380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.518380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114557 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.172 local terms energy: -171.062121 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.975 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -535.341538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832857 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.172 local terms energy: -162.110616 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -51.051 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -444.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315701 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -122.281 Base-Backbone interact. energy: 0.622 local terms energy: -153.068701 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -438.214628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.759258 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.545 local terms energy: -141.450613 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -426.235191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.235191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567473 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.774 local terms energy: -152.477676 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -436.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256549 (E_RNA) where: Base-Base interactions energy: -295.205 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.358 local terms energy: -141.693141 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -310.686758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.729494 (E_RNA) where: Base-Base interactions energy: -191.995 where: short stacking energy: -91.385 Base-Backbone interact. energy: 0.623 local terms energy: -119.357841 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -301.946802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.538746 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.692 local terms energy: -106.830749 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -306.424862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.518688 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.438 local terms energy: -120.413348 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -555.599627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845070 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.571 local terms energy: -183.845212 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -541.713687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991399 (E_RNA) where: Base-Base interactions energy: -367.817 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.287 local terms energy: -173.886587 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -48.021 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -532.619639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982885 (E_RNA) where: Base-Base interactions energy: -362.720 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.147 local terms energy: -170.116536 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -462.474352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.474352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.084961 (E_RNA) where: Base-Base interactions energy: -307.460 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.328 local terms energy: -155.296898 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -435.140861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.140861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412281 (E_RNA) where: Base-Base interactions energy: -294.353 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.542 local terms energy: -140.517295 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -26.105 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -428.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.538051 (E_RNA) where: Base-Base interactions energy: -273.058 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.213 local terms energy: -156.267762 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -425.358530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.358530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.619712 (E_RNA) where: Base-Base interactions energy: -282.396 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.288 local terms energy: -142.936251 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -330.001806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.001806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196313 (E_RNA) where: Base-Base interactions energy: -214.139 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.396 local terms energy: -115.661970 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -21.665 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -324.109429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.109429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.120398 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.561 local terms energy: -116.658223 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -305.966949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.966949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.377426 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.939 local terms energy: -112.690120 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -18.548 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -546.767449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970618 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.613 local terms energy: -165.916857 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -541.314636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883675 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.806 local terms energy: -173.284493 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -511.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870863 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.831 local terms energy: -171.497483 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.493 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -463.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195627 (E_RNA) where: Base-Base interactions energy: -303.024 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.952 local terms energy: -160.219329 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -448.076971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.076971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.199388 (E_RNA) where: Base-Base interactions energy: -292.690 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.259 local terms energy: -155.250233 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -424.675505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.675505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.110197 (E_RNA) where: Base-Base interactions energy: -278.575 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.417 local terms energy: -146.118352 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -417.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.478205 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.663 local terms energy: -151.241664 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -369.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.601810 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.392 local terms energy: -139.620006 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -19.676 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -365.048549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.048549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.081425 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -105.091 Base-Backbone interact. energy: 0.313 local terms energy: -130.363754 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.033 (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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -313.901969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.901969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.036884 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.466 local terms energy: -117.075625 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -561.413298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489305 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.172 local terms energy: -175.583939 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -545.568730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734937 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.888 local terms energy: -168.785720 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -524.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453280 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.678 local terms energy: -166.437105 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -448.065296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.065296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.192878 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.621 local terms energy: -155.268202 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -456.509656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.509656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.307541 (E_RNA) where: Base-Base interactions energy: -307.789 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.028 local terms energy: -149.490520 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -35.135 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -426.500539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.766743 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.725 local terms energy: -154.394215 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -25.895 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -429.759789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.759789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923779 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -127.802 Base-Backbone interact. energy: 0.475 local terms energy: -143.608796 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -361.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351045 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -101.501 Base-Backbone interact. energy: 0.766 local terms energy: -129.738561 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -21.536 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -331.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.471199 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.375 local terms energy: -128.215335 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -23.775 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -324.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702405 (E_RNA) where: Base-Base interactions energy: -211.600 where: short stacking energy: -82.395 Base-Backbone interact. energy: 0.744 local terms energy: -113.846316 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -553.881165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087350 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.638 local terms energy: -175.902164 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.866 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -551.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511474 (E_RNA) where: Base-Base interactions energy: -367.519 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.124 local terms energy: -184.868536 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -52.477 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -525.008497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516529 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -155.202 Base-Backbone interact. energy: 1.208 local terms energy: -168.781546 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -449.006668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.328392 (E_RNA) where: Base-Base interactions energy: -286.009 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.852 local terms energy: -162.467335 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -453.587073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.587073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.786893 (E_RNA) where: Base-Base interactions energy: -303.276 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.365 local terms energy: -150.146201 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -450.507865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.507865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.841513 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.077 local terms energy: -155.596450 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -42.443 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -395.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.637896 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.178 local terms energy: -159.229433 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -354.203285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.203285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875278 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.360 local terms energy: -138.580993 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -323.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.307846 (E_RNA) where: Base-Base interactions energy: -213.335 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.368 local terms energy: -109.604661 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -322.731893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.731893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.692319 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.107 local terms energy: -114.789198 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -560.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821567 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.113 local terms energy: -182.577373 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -532.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212151 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.335 local terms energy: -160.293871 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -523.171885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784067 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -157.420 Base-Backbone interact. energy: 0.936 local terms energy: -172.983391 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -461.556977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.556977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096727 (E_RNA) where: Base-Base interactions energy: -311.656 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.140 local terms energy: -150.300455 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -446.079671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.079671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.084594 (E_RNA) where: Base-Base interactions energy: -293.455 where: short stacking energy: -132.046 Base-Backbone interact. energy: 0.178 local terms energy: -152.807165 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -455.378701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140076 (E_RNA) where: Base-Base interactions energy: -304.249 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.231 local terms energy: -151.659515 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -413.637947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.637947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.354050 (E_RNA) where: Base-Base interactions energy: -273.957 where: short stacking energy: -103.941 Base-Backbone interact. energy: 0.350 local terms energy: -140.746738 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -22.628 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -327.654163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.744051 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -94.053 Base-Backbone interact. energy: 4.724 local terms energy: -135.157099 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -361.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755212 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.224 local terms energy: -126.403220 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -332.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340854 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.605 local terms energy: -127.111571 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -566.400411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791269 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -167.085 Base-Backbone interact. energy: -2.530 local terms energy: -181.808538 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -537.951607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.951607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632112 (E_RNA) where: Base-Base interactions energy: -358.845 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.985 local terms energy: -178.802013 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -516.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.455923 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.024 local terms energy: -170.670235 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -444.184684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.184684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.213566 (E_RNA) where: Base-Base interactions energy: -279.604 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.201 local terms energy: -164.407905 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -461.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.909663 (E_RNA) where: Base-Base interactions energy: -304.540 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.175 local terms energy: -157.194900 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -427.910158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.105324 (E_RNA) where: Base-Base interactions energy: -271.599 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.446 local terms energy: -157.060826 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -431.558668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.182681 (E_RNA) where: Base-Base interactions energy: -298.021 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.148 local terms energy: -134.013888 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -333.397536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.508275 (E_RNA) where: Base-Base interactions energy: -210.600 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.615 local terms energy: -122.292998 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -302.818064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.818064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.257343 (E_RNA) where: Base-Base interactions energy: -177.035 where: short stacking energy: -85.496 Base-Backbone interact. energy: 0.347 local terms energy: -126.569936 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -19.387 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -341.268644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.268644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.608460 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.908 local terms energy: -125.505686 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -553.429237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429237 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.144 local terms energy: -181.898950 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -539.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086215 (E_RNA) where: Base-Base interactions energy: -376.605 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.440 local terms energy: -163.040935 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.211 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -512.531433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.531433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.985208 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.032 local terms energy: -165.999070 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -471.868483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.868483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400609 (E_RNA) where: Base-Base interactions energy: -312.818 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.017 local terms energy: -159.565014 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -464.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.653838 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -136.688 Base-Backbone interact. energy: -1.860 local terms energy: -153.747505 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -456.754800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815038 (E_RNA) where: Base-Base interactions energy: -287.566 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.161 local terms energy: -169.087350 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -418.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.811868 (E_RNA) where: Base-Base interactions energy: -277.668 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.188 local terms energy: -140.955813 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -321.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.368602 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.299 local terms energy: -125.927021 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -315.247598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.271840 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -93.890 Base-Backbone interact. energy: -1.227 local terms energy: -117.022461 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.024 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -294.369825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576124 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.607 local terms energy: -114.393160 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -5.104 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: 294 Temperature: 0.900000 Total energy: -547.248460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835318 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.061 local terms energy: -172.357646 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -41.090 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -541.981506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029999 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.458 local terms energy: -170.567481 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -517.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176262 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -156.496 Base-Backbone interact. energy: -1.213 local terms energy: -164.322790 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -459.020409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.416092 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.161 local terms energy: -159.950626 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -467.998954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940799 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -124.908 Base-Backbone interact. energy: -0.260 local terms energy: -163.253944 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -39.529 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -444.075344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.319958 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.380 local terms energy: -152.446427 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -442.518622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.518622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.702064 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -127.783 Base-Backbone interact. energy: -1.241 local terms energy: -162.413213 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -317.699219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.699219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.777469 (E_RNA) where: Base-Base interactions energy: -187.272 where: short stacking energy: -79.637 Base-Backbone interact. energy: 1.141 local terms energy: -131.646872 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -325.920620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.920620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.995486 (E_RNA) where: Base-Base interactions energy: -214.277 where: short stacking energy: -93.747 Base-Backbone interact. energy: 1.340 local terms energy: -113.057588 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -322.559545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.559545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142803 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.442 local terms energy: -127.778570 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -25.757 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -555.239565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563591 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.542 local terms energy: -177.335418 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.365 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -527.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594138 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.703 local terms energy: -147.872249 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -512.102664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545235 (E_RNA) where: Base-Base interactions energy: -343.385 where: short stacking energy: -157.507 Base-Backbone interact. energy: -1.145 local terms energy: -168.015115 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -473.828548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.828548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297585 (E_RNA) where: Base-Base interactions energy: -314.866 where: short stacking energy: -142.760 Base-Backbone interact. energy: -1.514 local terms energy: -157.917155 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.819 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -459.432453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488431 (E_RNA) where: Base-Base interactions energy: -302.911 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.205 local terms energy: -156.372922 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -438.909565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.909565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.405601 (E_RNA) where: Base-Base interactions energy: -294.974 where: short stacking energy: -136.862 Base-Backbone interact. energy: -1.822 local terms energy: -142.609183 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -40.882 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -435.779911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.779911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.004576 (E_RNA) where: Base-Base interactions energy: -288.928 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.386 local terms energy: -146.690483 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -30.147 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -345.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.746548 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.304 local terms energy: -133.441951 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -20.687 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -321.217550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.519743 (E_RNA) where: Base-Base interactions energy: -198.951 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.576 local terms energy: -121.992064 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -307.396751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.582061 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -92.356 Base-Backbone interact. energy: -0.238 local terms energy: -121.389746 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -547.168278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825309 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -158.583 Base-Backbone interact. energy: 0.083 local terms energy: -183.757755 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -535.310099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.310099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.346140 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -154.983 Base-Backbone interact. energy: 1.255 local terms energy: -184.597628 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -529.130149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.838351 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -160.591 Base-Backbone interact. energy: 0.084 local terms energy: -179.384322 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -465.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616907 (E_RNA) where: Base-Base interactions energy: -310.475 where: short stacking energy: -136.158 Base-Backbone interact. energy: 2.907 local terms energy: -158.049342 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -460.990666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.990666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539791 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.142 local terms energy: -154.672795 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -444.020612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.020612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243842 (E_RNA) where: Base-Base interactions energy: -306.029 where: short stacking energy: -133.293 Base-Backbone interact. energy: 0.898 local terms energy: -139.112738 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -414.734637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.989216 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.103 local terms energy: -144.581239 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -372.093176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971792 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.202 local terms energy: -125.411386 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -31.774 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -303.883974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.936890 (E_RNA) where: Base-Base interactions energy: -193.619 where: short stacking energy: -77.172 Base-Backbone interact. energy: 1.987 local terms energy: -112.305018 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -330.435820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.435820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.939490 (E_RNA) where: Base-Base interactions energy: -203.473 where: short stacking energy: -99.361 Base-Backbone interact. energy: 0.884 local terms energy: -128.349998 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -541.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569874 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.982 local terms energy: -174.137440 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -48.719 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -536.279819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647247 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.160 local terms energy: -185.333288 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -526.801983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965679 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -163.848 Base-Backbone interact. energy: -1.325 local terms energy: -158.163429 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -460.738795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775987 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -137.653 Base-Backbone interact. energy: 0.268 local terms energy: -152.642070 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -471.645167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.645167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.384845 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.248 local terms energy: -162.185593 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -455.492485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.208451 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -137.966 Base-Backbone interact. energy: 1.803 local terms energy: -153.702115 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -31.002 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -413.926242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.926242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.028529 (E_RNA) where: Base-Base interactions energy: -273.775 where: short stacking energy: -118.902 Base-Backbone interact. energy: -1.563 local terms energy: -138.689962 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.347 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -356.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059166 (E_RNA) where: Base-Base interactions energy: -234.959 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.535 local terms energy: -121.565280 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -318.637264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.637264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877257 (E_RNA) where: Base-Base interactions energy: -200.235 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.465 local terms energy: -118.177735 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -297.596260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.596260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740872 (E_RNA) where: Base-Base interactions energy: -186.643 where: short stacking energy: -90.002 Base-Backbone interact. energy: 0.798 local terms energy: -111.895086 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -566.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743241 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -160.025 Base-Backbone interact. energy: -1.352 local terms energy: -170.706341 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -544.899886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.273554 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.185 local terms energy: -181.060801 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -528.069485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577082 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.796 local terms energy: -174.438422 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -459.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.911487 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -146.896 Base-Backbone interact. energy: 0.596 local terms energy: -158.724450 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.705 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -449.245491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.245491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.274863 (E_RNA) where: Base-Base interactions energy: -302.491 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.262 local terms energy: -146.522159 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -453.183129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.705658 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.068 local terms energy: -160.221551 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -359.004000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.004000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.016625 (E_RNA) where: Base-Base interactions energy: -230.684 where: short stacking energy: -115.932 Base-Backbone interact. energy: 1.852 local terms energy: -130.184566 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -26.818 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -394.159355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221043 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.097 local terms energy: -131.252356 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -335.864589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.864589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.260510 (E_RNA) where: Base-Base interactions energy: -203.609 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.591 local terms energy: -132.060933 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -328.157664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.157664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.422193 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.978 local terms energy: -124.027217 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -18.655 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -558.933876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979898 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -154.294 Base-Backbone interact. energy: -1.018 local terms energy: -177.205719 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.046 (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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -545.376175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547467 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.598 local terms energy: -170.565914 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.001 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -514.654208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024759 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -151.844 Base-Backbone interact. energy: 0.250 local terms energy: -167.583698 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.064 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -453.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.603741 (E_RNA) where: Base-Base interactions energy: -297.561 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.090 local terms energy: -155.952364 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -452.891626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.961284 (E_RNA) where: Base-Base interactions energy: -296.972 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.108 local terms energy: -155.880727 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.070 (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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -469.326430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112912 (E_RNA) where: Base-Base interactions energy: -322.221 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.331 local terms energy: -147.561228 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -379.542370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.542370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.112631 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.899 local terms energy: -129.176659 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -27.511 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -395.442779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.442779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457954 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.320 local terms energy: -146.778600 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.015 (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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -322.937463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.143009 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -79.018 Base-Backbone interact. energy: 2.181 local terms energy: -135.984127 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -17.225 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -316.564432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.564432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.637028 (E_RNA) where: Base-Base interactions energy: -191.828 where: short stacking energy: -82.520 Base-Backbone interact. energy: -1.312 local terms energy: -123.496419 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -18.344 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -542.309554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623965 (E_RNA) where: Base-Base interactions energy: -369.828 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.257 local terms energy: -172.539554 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -43.307 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -527.721794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635782 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -158.521 Base-Backbone interact. energy: -1.755 local terms energy: -173.834516 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -534.536377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.536377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627864 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.714 local terms energy: -183.259943 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -52.429 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -477.376178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.376178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.323626 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -145.732 Base-Backbone interact. energy: -1.007 local terms energy: -159.334493 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.348 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -457.572502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.341411 (E_RNA) where: Base-Base interactions energy: -304.827 where: short stacking energy: -128.508 Base-Backbone interact. energy: -1.120 local terms energy: -152.394253 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -451.266357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.266357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.042863 (E_RNA) where: Base-Base interactions energy: -288.297 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.695 local terms energy: -163.050376 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -35.937 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -404.367305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.508846 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.491 local terms energy: -138.570723 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -327.840530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030542 (E_RNA) where: Base-Base interactions energy: -215.355 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.869 local terms energy: -111.806446 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -14.964 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -332.669579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.669579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077392 (E_RNA) where: Base-Base interactions energy: -201.497 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.529 local terms energy: -131.051716 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -338.326871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877052 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -94.755 Base-Backbone interact. energy: 0.070 local terms energy: -116.713763 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -22.916 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -554.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.781310 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -160.540 Base-Backbone interact. energy: -1.253 local terms energy: -173.676535 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -552.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.705858 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.105 local terms energy: -184.937328 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -517.891721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182552 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -140.842 Base-Backbone interact. energy: 1.291 local terms energy: -175.360680 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -40.778 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -485.785175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988695 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -136.527 Base-Backbone interact. energy: 0.007 local terms energy: -160.453515 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -471.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508950 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.250 local terms energy: -163.214233 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -456.377606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824117 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -124.809 Base-Backbone interact. energy: -1.147 local terms energy: -145.656548 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -38.465 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -397.153519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798060 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.079 local terms energy: -134.596064 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -28.288 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -342.995737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.995737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.348700 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.420 local terms energy: -121.399748 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -22.906 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -310.083529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.083529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.119407 (E_RNA) where: Base-Base interactions energy: -192.252 where: short stacking energy: -92.715 Base-Backbone interact. energy: 1.374 local terms energy: -119.241425 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -15.580 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -299.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.034252 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.173 local terms energy: -117.921573 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -559.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364420 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -170.058 Base-Backbone interact. energy: 1.891 local terms energy: -176.377991 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -53.705 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -553.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835067 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -158.884 Base-Backbone interact. energy: -1.018 local terms energy: -177.574415 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -485.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.148909 (E_RNA) where: Base-Base interactions energy: -319.958 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.426 local terms energy: -166.764765 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.231 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -491.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.137252 (E_RNA) where: Base-Base interactions energy: -336.214 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.300 local terms energy: -155.623708 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -477.077557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.077557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393244 (E_RNA) where: Base-Base interactions energy: -321.196 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.555 local terms energy: -155.642349 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -445.845730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.500135 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.262 local terms energy: -151.051733 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -415.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.810176 (E_RNA) where: Base-Base interactions energy: -272.073 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.084 local terms energy: -144.653278 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.323 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -362.662590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.662590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.203368 (E_RNA) where: Base-Base interactions energy: -237.940 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.470 local terms energy: -124.793523 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -324.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363928 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.045 local terms energy: -122.949369 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -305.153482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.153482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.213464 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.674 local terms energy: -116.702564 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.060 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -561.374453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.374453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579908 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.784 local terms energy: -178.275352 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -536.100138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481477 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.413 local terms energy: -171.338271 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -52.304 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -470.090686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253678 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.977 local terms energy: -164.587686 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.311 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -468.399662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.399662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405049 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.031 local terms energy: -149.163279 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.566 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -472.320073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033685 (E_RNA) where: Base-Base interactions energy: -318.025 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.223 local terms energy: -154.784836 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -43.188 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -440.404714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.741590 (E_RNA) where: Base-Base interactions energy: -298.140 where: short stacking energy: -124.228 Base-Backbone interact. energy: 0.167 local terms energy: -142.768536 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -34.334 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -431.177540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.177540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.581736 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.728 local terms energy: -139.091375 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -330.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951716 (E_RNA) where: Base-Base interactions energy: -203.458 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.420 local terms energy: -127.073608 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -329.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.125031 (E_RNA) where: Base-Base interactions energy: -190.079 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.455 local terms energy: -138.590529 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -304.952676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.952676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.175891 (E_RNA) where: Base-Base interactions energy: -182.966 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.522 local terms energy: -121.687878 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -570.177036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392506 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.446 local terms energy: -182.569230 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -535.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820498 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -156.613 Base-Backbone interact. energy: 1.503 local terms energy: -171.895219 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -490.735625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599927 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.346 local terms energy: -151.617926 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -35.409 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -457.417077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796533 (E_RNA) where: Base-Base interactions energy: -299.732 where: short stacking energy: -133.658 Base-Backbone interact. energy: -1.475 local terms energy: -156.588911 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -447.260577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.260577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.523592 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.166 local terms energy: -142.427740 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -419.576844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.576844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134125 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -123.649 Base-Backbone interact. energy: -1.166 local terms energy: -151.182543 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.360 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -417.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802360 (E_RNA) where: Base-Base interactions energy: -271.044 where: short stacking energy: -116.492 Base-Backbone interact. energy: 0.668 local terms energy: -147.426428 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.789 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -372.168324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.168324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524418 (E_RNA) where: Base-Base interactions energy: -228.094 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.609 local terms energy: -143.821191 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -317.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895800 (E_RNA) where: Base-Base interactions energy: -204.672 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.144 local terms energy: -113.080219 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -307.156120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.156120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.515352 (E_RNA) where: Base-Base interactions energy: -189.814 where: short stacking energy: -90.748 Base-Backbone interact. energy: 0.379 local terms energy: -118.080846 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -21.925 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -557.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187712 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.494 local terms energy: -182.956354 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -519.848610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005228 (E_RNA) where: Base-Base interactions energy: -352.327 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.950 local terms energy: -166.727673 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -535.412839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994658 (E_RNA) where: Base-Base interactions energy: -363.585 where: short stacking energy: -158.395 Base-Backbone interact. energy: 1.645 local terms energy: -174.053937 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -45.584 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -466.715521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.859667 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.257 local terms energy: -152.539655 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -466.769415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.769415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234498 (E_RNA) where: Base-Base interactions energy: -303.097 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.182 local terms energy: -163.954771 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -420.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.583169 (E_RNA) where: Base-Base interactions energy: -280.892 where: short stacking energy: -125.516 Base-Backbone interact. energy: 2.150 local terms energy: -141.840704 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -409.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.061045 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.362 local terms energy: -145.727069 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -352.569594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.602639 (E_RNA) where: Base-Base interactions energy: -211.990 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.673 local terms energy: -139.940241 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.033 (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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -324.548378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.548378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.772971 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.581 local terms energy: -131.834966 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -24.186 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -330.030854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250345 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -108.337 Base-Backbone interact. energy: 3.511 local terms energy: -123.500075 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -539.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956285 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.266 local terms energy: -170.305213 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.087 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -537.062379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407352 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.701 local terms energy: -174.991204 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -525.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332265 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.895 local terms energy: -171.753198 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.361 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -482.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.704846 (E_RNA) where: Base-Base interactions energy: -325.377 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.208 local terms energy: -158.119414 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -459.126450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.126450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.419479 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.268 local terms energy: -159.189383 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -391.575354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.575354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.937156 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -114.206 Base-Backbone interact. energy: 0.732 local terms energy: -128.037422 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -399.089504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538251 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.438 local terms energy: -135.113067 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -371.417478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.417478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454754 (E_RNA) where: Base-Base interactions energy: -234.778 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.245 local terms energy: -136.431579 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -326.172080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.276726 (E_RNA) where: Base-Base interactions energy: -190.997 where: short stacking energy: -86.464 Base-Backbone interact. energy: -0.282 local terms energy: -134.998202 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -305.978931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.978931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.081163 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.494 local terms energy: -121.526579 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -15.227 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -556.564731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972402 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.485 local terms energy: -169.791895 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -550.024237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709738 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.699 local terms energy: -183.277076 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -533.350462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300882 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -152.617 Base-Backbone interact. energy: 0.965 local terms energy: -176.290308 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -480.056467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.169684 (E_RNA) where: Base-Base interactions energy: -327.723 where: short stacking energy: -148.440 Base-Backbone interact. energy: 0.175 local terms energy: -152.621929 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -459.544151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.544151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748602 (E_RNA) where: Base-Base interactions energy: -309.063 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.382 local terms energy: -151.302719 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -37.777 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -401.537039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.537039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.620601 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -118.991 Base-Backbone interact. energy: 2.638 local terms energy: -135.381924 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -379.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074833 (E_RNA) where: Base-Base interactions energy: -233.969 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.339 local terms energy: -145.767366 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -374.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.001435 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.348 local terms energy: -145.061113 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -335.797566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.797566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.952923 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.319 local terms energy: -120.833929 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -298.721735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.721735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.183136 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -86.699 Base-Backbone interact. energy: 0.235 local terms energy: -121.471706 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -18.548 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -561.709172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872398 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -169.428 Base-Backbone interact. energy: -2.009 local terms energy: -175.272002 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -540.101939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101939 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -162.307 Base-Backbone interact. energy: 0.037 local terms energy: -171.006182 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -535.567080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.846636 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -162.679 Base-Backbone interact. energy: -1.189 local terms energy: -162.044287 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -493.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987924 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.359 local terms energy: -151.314240 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.017 (S_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: 308 Temperature: 1.100000 Total energy: -446.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.907530 (E_RNA) where: Base-Base interactions energy: -296.514 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.428 local terms energy: -149.965788 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -34.118 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -425.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.397166 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -123.992 Base-Backbone interact. energy: 2.904 local terms energy: -144.833503 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -405.341609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890577 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -121.395 Base-Backbone interact. energy: -2.183 local terms energy: -132.478986 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -31.393 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -379.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.967888 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -108.767 Base-Backbone interact. energy: -2.179 local terms energy: -129.998804 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -333.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912335 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -103.441 Base-Backbone interact. energy: 0.678 local terms energy: -122.426215 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.100 (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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -321.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.318582 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.773 local terms energy: -111.246801 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -559.713139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.649980 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.199 local terms energy: -176.227311 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -546.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504271 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.672 local terms energy: -181.834901 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -522.185104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.185104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.385426 (E_RNA) where: Base-Base interactions energy: -342.452 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.641 local terms energy: -179.292460 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -481.218470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022684 (E_RNA) where: Base-Base interactions energy: -319.825 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.630 local terms energy: -161.567601 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -450.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.424560 (E_RNA) where: Base-Base interactions energy: -294.003 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.476 local terms energy: -155.945645 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -407.715638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.715638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071313 (E_RNA) where: Base-Base interactions energy: -273.858 where: short stacking energy: -120.495 Base-Backbone interact. energy: 0.448 local terms energy: -134.661037 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -27.721 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -415.021847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.021847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.237985 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.790 local terms energy: -138.641896 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -32.118 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -331.969092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.308624 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.919 local terms energy: -115.433830 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -331.465994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.465994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526741 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.978 local terms energy: -138.416510 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -304.383476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.383476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.401864 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -84.917 Base-Backbone interact. energy: 0.472 local terms energy: -114.646165 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -545.970102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087675 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.415 local terms energy: -170.946610 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -541.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121614 (E_RNA) where: Base-Base interactions energy: -374.070 where: short stacking energy: -158.496 Base-Backbone interact. energy: -1.542 local terms energy: -166.509683 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -527.452860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488483 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.263 local terms energy: -167.001567 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -52.152 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -481.641306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.641306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810658 (E_RNA) where: Base-Base interactions energy: -315.251 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.627 local terms energy: -165.932342 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -477.373972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389650 (E_RNA) where: Base-Base interactions energy: -317.952 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.510 local terms energy: -158.928012 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -441.670422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.670422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.413739 (E_RNA) where: Base-Base interactions energy: -287.711 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.375 local terms energy: -154.328206 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.413 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -415.087908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.087908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.358856 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.320 local terms energy: -151.715299 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -38.674 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -360.474645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.569910 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.690 local terms energy: -139.173589 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -27.040 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -324.151422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.151422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.704670 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -86.328 Base-Backbone interact. energy: 1.080 local terms energy: -130.915411 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -314.591294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.859436 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.402 local terms energy: -111.493860 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -24.899 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -560.353878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142815 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -158.689 Base-Backbone interact. energy: 0.728 local terms energy: -169.479548 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.421 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -539.703877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055205 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.460 local terms energy: -180.749332 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.256 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -527.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.777763 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.220 local terms energy: -164.589448 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.509 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -475.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418804 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -153.522 Base-Backbone interact. energy: 0.812 local terms energy: -160.597546 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.744 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -456.110954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.110954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.572875 (E_RNA) where: Base-Base interactions energy: -308.952 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.182 local terms energy: -147.438442 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.946 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -433.918736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.918736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094204 (E_RNA) where: Base-Base interactions energy: -289.720 where: short stacking energy: -125.715 Base-Backbone interact. energy: 1.376 local terms energy: -145.750238 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.782 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -370.281951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.281951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627585 (E_RNA) where: Base-Base interactions energy: -242.585 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.343 local terms energy: -127.699107 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -337.860119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.860119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.613796 (E_RNA) where: Base-Base interactions energy: -217.534 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.237 local terms energy: -120.842996 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -22.136 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -313.203602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.203602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.505633 (E_RNA) where: Base-Base interactions energy: -189.543 where: short stacking energy: -74.134 Base-Backbone interact. energy: 0.505 local terms energy: -124.467136 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -286.203026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.203026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.418293 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -77.256 Base-Backbone interact. energy: 0.736 local terms energy: -108.650985 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -565.232389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831222 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -171.768 Base-Backbone interact. energy: -1.736 local terms energy: -176.282308 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.227 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -516.847687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847687 (E_RNA) where: Base-Base interactions energy: -349.253 where: short stacking energy: -160.799 Base-Backbone interact. energy: 0.416 local terms energy: -168.010767 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -518.288255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674895 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.515 local terms energy: -164.777434 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -42.065 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -463.190406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.190406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.464970 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.476 local terms energy: -142.657752 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -455.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.855051 (E_RNA) where: Base-Base interactions energy: -302.355 where: short stacking energy: -139.660 Base-Backbone interact. energy: -1.096 local terms energy: -153.404642 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -449.694008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.694008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098615 (E_RNA) where: Base-Base interactions energy: -292.692 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.238 local terms energy: -157.169162 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -392.805181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.805181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.840877 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.567 local terms energy: -123.378110 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -26.560 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -336.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.325583 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -90.155 Base-Backbone interact. energy: 1.239 local terms energy: -134.308860 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -318.880857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.873197 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -89.932 Base-Backbone interact. energy: -1.090 local terms energy: -117.673873 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -19.635 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -293.837089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.837089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.244381 (E_RNA) where: Base-Base interactions energy: -169.524 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.195 local terms energy: -124.525662 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -12.728 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -568.859931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489336 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.219 local terms energy: -183.198152 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -46.076 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -528.213834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278949 (E_RNA) where: Base-Base interactions energy: -348.791 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.192 local terms energy: -179.296175 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.065 (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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -534.120583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.120583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.236005 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -155.382 Base-Backbone interact. energy: -1.376 local terms energy: -169.854165 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -469.497024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.570112 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -145.805 Base-Backbone interact. energy: 0.569 local terms energy: -154.285437 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -42.963 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -446.188567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.188567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.598809 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -125.583 Base-Backbone interact. energy: -1.569 local terms energy: -160.738560 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -435.399425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.399425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.002188 (E_RNA) where: Base-Base interactions energy: -283.597 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.029 local terms energy: -152.375908 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -400.930948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.930948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.429255 (E_RNA) where: Base-Base interactions energy: -249.400 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.313 local terms energy: -151.716595 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -324.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.676457 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.143 local terms energy: -120.752242 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -336.507123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.507123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.789567 (E_RNA) where: Base-Base interactions energy: -222.268 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.343 local terms energy: -114.178615 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -309.657079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.657079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.863813 (E_RNA) where: Base-Base interactions energy: -189.969 where: short stacking energy: -89.807 Base-Backbone interact. energy: 0.839 local terms energy: -120.733454 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -564.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.802926 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.253 local terms energy: -178.867456 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -556.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274792 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.540 local terms energy: -175.453626 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -527.262873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558189 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.973 local terms energy: -165.143484 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -472.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.179368 (E_RNA) where: Base-Base interactions energy: -318.680 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.165 local terms energy: -153.333927 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -441.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.175768 (E_RNA) where: Base-Base interactions energy: -290.042 where: short stacking energy: -125.465 Base-Backbone interact. energy: 0.833 local terms energy: -152.966765 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -457.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.082206 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.917 local terms energy: -149.025248 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -404.668140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.668140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.171154 (E_RNA) where: Base-Base interactions energy: -255.290 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.309 local terms energy: -149.572628 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -322.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.139989 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.167 local terms energy: -130.657931 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -328.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.865946 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.665 local terms energy: -125.303210 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -332.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597969 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.872 local terms energy: -113.778870 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -563.334300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523379 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.431 local terms energy: -181.288772 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -534.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283441 (E_RNA) where: Base-Base interactions energy: -351.587 where: short stacking energy: -163.641 Base-Backbone interact. energy: -1.081 local terms energy: -182.614683 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -527.840516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616816 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.898 local terms energy: -159.373108 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -464.706094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.706094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975651 (E_RNA) where: Base-Base interactions energy: -299.866 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.921 local terms energy: -164.188018 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -450.709714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.709714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864458 (E_RNA) where: Base-Base interactions energy: -303.798 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.425 local terms energy: -146.641580 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -447.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.215079 (E_RNA) where: Base-Base interactions energy: -292.306 where: short stacking energy: -133.103 Base-Backbone interact. energy: -1.164 local terms energy: -153.745738 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -368.715927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.988690 (E_RNA) where: Base-Base interactions energy: -214.857 where: short stacking energy: -110.408 Base-Backbone interact. energy: 0.948 local terms energy: -155.079272 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -333.675784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032570 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -98.410 Base-Backbone interact. energy: -0.134 local terms energy: -134.530825 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -325.138033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.138033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481386 (E_RNA) where: Base-Base interactions energy: -204.160 where: short stacking energy: -94.504 Base-Backbone interact. energy: 0.033 local terms energy: -121.354734 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -303.291969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.291969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098980 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -87.668 Base-Backbone interact. energy: 0.506 local terms energy: -121.648004 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -18.879 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -561.364657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.364657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056167 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.201 local terms energy: -191.457113 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -555.906762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161165 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.205 local terms energy: -172.597457 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -522.271872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729614 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.224 local terms energy: -175.911072 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -471.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089840 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.720 local terms energy: -163.563312 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.605 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -443.563974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.563974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.418074 (E_RNA) where: Base-Base interactions energy: -293.919 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.726 local terms energy: -149.773465 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -433.107526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.107526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.059327 (E_RNA) where: Base-Base interactions energy: -283.768 where: short stacking energy: -115.500 Base-Backbone interact. energy: 1.297 local terms energy: -151.587999 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -346.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.366729 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.505 local terms energy: -138.667013 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -337.241778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.241778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.333057 (E_RNA) where: Base-Base interactions energy: -212.210 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.813 local terms energy: -124.309831 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -324.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654828 (E_RNA) where: Base-Base interactions energy: -199.761 where: short stacking energy: -93.940 Base-Backbone interact. energy: 0.876 local terms energy: -125.769152 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -26.599 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -309.610283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.610283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.185731 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.807 local terms energy: -116.882784 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -552.069407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241276 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -166.960 Base-Backbone interact. energy: -1.621 local terms energy: -187.478780 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -550.758387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205633 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -162.249 Base-Backbone interact. energy: 1.020 local terms energy: -175.927745 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.913 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -524.517177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887130 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.629 local terms energy: -155.815786 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -470.313146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.313146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421081 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.764 local terms energy: -155.869682 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -455.281219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363464 (E_RNA) where: Base-Base interactions energy: -299.771 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.834 local terms energy: -154.758973 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -441.747445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.747445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084116 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.512 local terms energy: -150.970003 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -39.738 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -358.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.767996 (E_RNA) where: Base-Base interactions energy: -225.130 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.411 local terms energy: -133.227097 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -384.929855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983501 (E_RNA) where: Base-Base interactions energy: -265.916 where: short stacking energy: -117.891 Base-Backbone interact. energy: 0.167 local terms energy: -119.234634 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.054 (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: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -313.918634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.451351 (E_RNA) where: Base-Base interactions energy: -196.036 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.211 local terms energy: -118.203754 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -338.750026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.750026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839805 (E_RNA) where: Base-Base interactions energy: -226.591 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.767 local terms energy: -111.481875 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -551.331869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469865 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.837 local terms energy: -175.119744 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -553.098955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648416 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.071 local terms energy: -178.121637 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -46.576 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -550.094617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245384 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -152.793 Base-Backbone interact. energy: -2.215 local terms energy: -174.030001 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.151 (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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -479.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620716 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.254 local terms energy: -175.064871 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -40.510 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -453.008542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.008542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111298 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -125.451 Base-Backbone interact. energy: 0.292 local terms energy: -150.262016 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.103 (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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -453.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659497 (E_RNA) where: Base-Base interactions energy: -307.130 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.061 local terms energy: -146.468900 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.028 (S_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: 318 Temperature: 1.200000 Total energy: -375.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285243 (E_RNA) where: Base-Base interactions energy: -239.582 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.880 local terms energy: -135.823392 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -349.549966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767329 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -96.155 Base-Backbone interact. energy: 6.550 local terms energy: -119.842811 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -323.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.085240 (E_RNA) where: Base-Base interactions energy: -206.152 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.192 local terms energy: -117.741978 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -337.413754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.413754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578608 (E_RNA) where: Base-Base interactions energy: -200.565 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.045 local terms energy: -136.967916 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.165 (S_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: 319 Temperature: 0.900000 Total energy: -555.881266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092567 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.652 local terms energy: -171.921292 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.736 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -553.070440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.070440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363877 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.294 local terms energy: -153.315599 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -513.554482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.035770 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.246 local terms energy: -163.079237 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -47.710 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -472.039042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.039042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318393 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.806 local terms energy: -157.120247 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -471.326567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.432775 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -136.693 Base-Backbone interact. energy: 0.156 local terms energy: -151.748519 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -34.982 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -421.737326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.737326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.788546 (E_RNA) where: Base-Base interactions energy: -272.927 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.316 local terms energy: -148.544825 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.051 (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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -343.345228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.345228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563218 (E_RNA) where: Base-Base interactions energy: -212.792 where: short stacking energy: -110.562 Base-Backbone interact. energy: -1.899 local terms energy: -128.871795 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -358.728537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.868459 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.553 local terms energy: -128.126850 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -347.247595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.247595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.333405 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.080 local terms energy: -132.466323 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -317.125500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.125500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.131269 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.325 local terms energy: -106.869605 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.006 (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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -551.961953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385981 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -166.348 Base-Backbone interact. energy: -1.339 local terms energy: -160.509246 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.153 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -538.986476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291054 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.566 local terms energy: -178.783767 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -43.834 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -502.006299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.006299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439078 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.159 local terms energy: -166.371142 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.650 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -512.704305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.812205 (E_RNA) where: Base-Base interactions energy: -351.322 where: short stacking energy: -140.374 Base-Backbone interact. energy: -1.346 local terms energy: -160.144540 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -481.922028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199122 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -141.016 Base-Backbone interact. energy: -1.004 local terms energy: -145.319944 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -41.166 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -403.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898263 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.386 local terms energy: -152.779356 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -348.625365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738732 (E_RNA) where: Base-Base interactions energy: -218.954 where: short stacking energy: -109.429 Base-Backbone interact. energy: 1.791 local terms energy: -131.575711 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -316.030285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.485876 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -90.122 Base-Backbone interact. energy: 0.452 local terms energy: -119.804291 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -349.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211609 (E_RNA) where: Base-Base interactions energy: -217.075 where: short stacking energy: -89.312 Base-Backbone interact. energy: -1.310 local terms energy: -130.826912 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -300.854448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.854448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.993661 (E_RNA) where: Base-Base interactions energy: -190.624 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.579 local terms energy: -109.791140 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -542.896088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.896088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266759 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -165.715 Base-Backbone interact. energy: -1.218 local terms energy: -165.602241 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.485 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -537.777477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.777477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125089 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.455 local terms energy: -173.609294 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -509.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057894 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -143.935 Base-Backbone interact. energy: -1.373 local terms energy: -163.827760 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -502.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365026 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -145.681 Base-Backbone interact. energy: -1.803 local terms energy: -170.508512 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -507.354544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.354544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843074 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.356 local terms energy: -169.950737 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -408.148773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.732306 (E_RNA) where: Base-Base interactions energy: -257.887 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.552 local terms energy: -150.293791 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.799 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -353.680008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.680008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.680008 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -105.880 Base-Backbone interact. energy: -2.578 local terms energy: -129.012979 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -331.908610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.034085 (E_RNA) where: Base-Base interactions energy: -203.616 where: short stacking energy: -90.546 Base-Backbone interact. energy: 0.169 local terms energy: -128.587055 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -321.846162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985229 (E_RNA) where: Base-Base interactions energy: -197.862 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.291 local terms energy: -123.831956 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -295.717319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.717319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.818173 (E_RNA) where: Base-Base interactions energy: -180.883 where: short stacking energy: -69.078 Base-Backbone interact. energy: -0.677 local terms energy: -114.257871 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -556.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537895 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -167.550 Base-Backbone interact. energy: 0.197 local terms energy: -179.586030 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -541.528716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671989 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -160.110 Base-Backbone interact. energy: 0.381 local terms energy: -178.250262 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -523.257361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.401139 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -133.318 Base-Backbone interact. energy: -1.625 local terms energy: -166.854617 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -478.050384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.409161 (E_RNA) where: Base-Base interactions energy: -320.577 where: short stacking energy: -140.685 Base-Backbone interact. energy: -1.075 local terms energy: -156.757725 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -43.194 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -470.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.090591 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.193 local terms energy: -161.314872 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -427.397447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.706212 (E_RNA) where: Base-Base interactions energy: -284.281 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.704 local terms energy: -142.720929 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -348.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.781667 (E_RNA) where: Base-Base interactions energy: -215.486 where: short stacking energy: -105.108 Base-Backbone interact. energy: 0.273 local terms energy: -133.568577 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -335.976978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.976978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.261232 (E_RNA) where: Base-Base interactions energy: -216.590 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.247 local terms energy: -119.424349 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -19.389 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -313.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.469792 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.181 local terms energy: -121.641965 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -307.717308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.717308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.856783 (E_RNA) where: Base-Base interactions energy: -197.408 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.684 local terms energy: -109.764907 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -561.802699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097956 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.214 local terms energy: -174.995311 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.250 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -566.201394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820958 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -151.279 Base-Backbone interact. energy: -1.827 local terms energy: -177.455566 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -541.186011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396851 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -165.133 Base-Backbone interact. energy: -1.017 local terms energy: -175.961225 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.178 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -501.056297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.118578 (E_RNA) where: Base-Base interactions energy: -339.313 where: short stacking energy: -142.209 Base-Backbone interact. energy: 1.800 local terms energy: -164.604862 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -42.926 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -460.072619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.113876 (E_RNA) where: Base-Base interactions energy: -298.002 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.459 local terms energy: -161.653117 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.041 (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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -443.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.867987 (E_RNA) where: Base-Base interactions energy: -291.967 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.204 local terms energy: -151.697076 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.812 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -350.124873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.124873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436975 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -119.797 Base-Backbone interact. energy: 1.404 local terms energy: -125.855262 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -342.411820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.411820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455164 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -99.422 Base-Backbone interact. energy: -0.587 local terms energy: -126.442108 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -341.054308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492199 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.327 local terms energy: -132.056476 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -303.687067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.687067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.925538 (E_RNA) where: Base-Base interactions energy: -171.804 where: short stacking energy: -83.312 Base-Backbone interact. energy: 2.481 local terms energy: -134.601910 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -580.584957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269620 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -152.493 Base-Backbone interact. energy: -1.353 local terms energy: -181.170787 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -537.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523998 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.649 local terms energy: -163.674367 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -533.719138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806461 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.638 local terms energy: -175.180118 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -502.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615688 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -142.263 Base-Backbone interact. energy: 3.276 local terms energy: -160.870432 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -438.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.524472 (E_RNA) where: Base-Base interactions energy: -277.415 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.293 local terms energy: -161.816688 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -35.093 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -437.927698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.927698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.415476 (E_RNA) where: Base-Base interactions energy: -289.060 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.057 local terms energy: -149.298775 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -385.571432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.571432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944740 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.431 local terms energy: -140.497721 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -346.102309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.102309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178796 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.331 local terms energy: -144.126302 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -325.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814400 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.510 local terms energy: -130.971716 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -15.413 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -316.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.807670 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -78.972 Base-Backbone interact. energy: 0.458 local terms energy: -135.297253 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. 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: -574.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766585 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -154.720 Base-Backbone interact. energy: -1.061 local terms energy: -168.441461 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -45.670 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -532.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659006 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.460 local terms energy: -172.459800 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -532.226336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355511 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.311 local terms energy: -164.024221 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -519.967732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068219 (E_RNA) where: Base-Base interactions energy: -338.899 where: short stacking energy: -152.483 Base-Backbone interact. energy: 0.703 local terms energy: -181.872492 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -464.809792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.809792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464552 (E_RNA) where: Base-Base interactions energy: -295.981 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.547 local terms energy: -168.936297 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -442.552970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.015321 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.448 local terms energy: -139.549243 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.337 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -399.562260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.562260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707422 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.008 local terms energy: -152.601640 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -352.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.492184 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -106.592 Base-Backbone interact. energy: -1.022 local terms energy: -121.712242 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -310.305021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.305021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.550964 (E_RNA) where: Base-Base interactions energy: -190.555 where: short stacking energy: -94.449 Base-Backbone interact. energy: -1.574 local terms energy: -118.422557 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -297.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.496284 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.123 local terms energy: -105.269247 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -15.640 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -586.974462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297938 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -153.320 Base-Backbone interact. energy: -2.737 local terms energy: -177.081861 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -546.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533862 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.767 local terms energy: -190.176915 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -527.297153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.841843 (E_RNA) where: Base-Base interactions energy: -359.532 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.626 local terms energy: -167.683437 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -517.513272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.513272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592326 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.210 local terms energy: -160.379768 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.079 (S_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: 326 Temperature: 1.100000 Total energy: -449.886070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.886070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.340303 (E_RNA) where: Base-Base interactions energy: -286.336 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.706 local terms energy: -163.298681 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -454.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095569 (E_RNA) where: Base-Base interactions energy: -300.996 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.489 local terms energy: -152.611127 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.079 (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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -368.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030438 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -102.147 Base-Backbone interact. energy: 2.151 local terms energy: -137.553850 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -388.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872571 (E_RNA) where: Base-Base interactions energy: -255.098 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.220 local terms energy: -133.554436 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -332.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.372093 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.131 local terms energy: -118.859655 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -13.151 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -320.148970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.523810 (E_RNA) where: Base-Base interactions energy: -199.379 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.050 local terms energy: -121.094653 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -590.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947788 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -147.985 Base-Backbone interact. energy: -1.562 local terms energy: -184.518493 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -45.254 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -536.382748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544674 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.172 local terms energy: -186.341527 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -497.311092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.311092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.421785 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -136.890 Base-Backbone interact. energy: -1.709 local terms energy: -173.926839 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -525.557968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963549 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -161.280 Base-Backbone interact. energy: 0.010 local terms energy: -164.948735 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -459.309939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.309939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.697010 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.413 local terms energy: -162.448908 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -39.835 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -444.895073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.011269 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -123.916 Base-Backbone interact. energy: 2.510 local terms energy: -136.615862 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -28.663 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -351.463156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786093 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.611 local terms energy: -132.027448 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -349.668277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.289777 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -110.542 Base-Backbone interact. energy: 1.534 local terms energy: -124.084000 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -363.290590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.290590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.498577 (E_RNA) where: Base-Base interactions energy: -228.382 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.305 local terms energy: -134.811051 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -336.360117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.360117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.476695 (E_RNA) where: Base-Base interactions energy: -215.919 where: short stacking energy: -99.688 Base-Backbone interact. energy: 0.345 local terms energy: -120.903304 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -576.590285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729620 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -154.529 Base-Backbone interact. energy: -1.449 local terms energy: -163.500385 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -533.420594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.420594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603866 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.297 local terms energy: -172.459444 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -538.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743088 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.428 local terms energy: -180.566182 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -481.019919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697359 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -143.542 Base-Backbone interact. energy: -1.019 local terms energy: -165.249065 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.349 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -472.974071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.974071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.168624 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -129.437 Base-Backbone interact. energy: -1.457 local terms energy: -150.538884 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -440.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302107 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.109 local terms energy: -151.166258 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -370.186625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.186625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.563014 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.696 local terms energy: -131.106522 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -359.157106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464930 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.654 local terms energy: -144.195576 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -322.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366906 (E_RNA) where: Base-Base interactions energy: -201.656 where: short stacking energy: -81.395 Base-Backbone interact. energy: 0.191 local terms energy: -121.902349 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -11.344 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -343.330336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.330336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.639550 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -95.499 Base-Backbone interact. energy: 0.555 local terms energy: -138.376302 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -572.384653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568985 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.139 local terms energy: -177.252233 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -536.523134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730129 (E_RNA) where: Base-Base interactions energy: -354.861 where: short stacking energy: -155.981 Base-Backbone interact. energy: 0.222 local terms energy: -182.091837 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -515.344834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783248 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.152 local terms energy: -153.323350 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -513.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.516336 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.090 local terms energy: -163.017174 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -440.582831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.582831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898525 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.115 local terms energy: -149.951904 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -433.067672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.067672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.284685 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -127.449 Base-Backbone interact. energy: -0.162 local terms energy: -147.554061 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -379.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818837 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -108.744 Base-Backbone interact. energy: 0.423 local terms energy: -144.888082 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.046 (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: 329 Temperature: 1.250000 Total energy: -347.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.519449 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -99.751 Base-Backbone interact. energy: -1.256 local terms energy: -129.132387 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -306.277122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.338577 (E_RNA) where: Base-Base interactions energy: -173.916 where: short stacking energy: -74.294 Base-Backbone interact. energy: -2.070 local terms energy: -130.352268 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -316.580703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.580703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.668495 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.201 local terms energy: -124.226566 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -539.778887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500365 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.057 local terms energy: -168.321297 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -42.124 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -553.209591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955822 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -149.525 Base-Backbone interact. energy: -1.066 local terms energy: -171.559216 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -46.076 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: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -519.979508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.979508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142081 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.771 local terms energy: -161.681820 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -465.152279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.152279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262384 (E_RNA) where: Base-Base interactions energy: -327.089 where: short stacking energy: -134.262 Base-Backbone interact. energy: -1.497 local terms energy: -137.676909 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.486 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -461.056000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.271346 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.299 local terms energy: -145.959837 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -430.015463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389750 (E_RNA) where: Base-Base interactions energy: -291.500 where: short stacking energy: -115.170 Base-Backbone interact. energy: 2.230 local terms energy: -141.119720 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -394.436184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.055792 (E_RNA) where: Base-Base interactions energy: -254.083 where: short stacking energy: -118.228 Base-Backbone interact. energy: -0.037 local terms energy: -140.936021 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -334.080037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.391301 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.833 local terms energy: -130.749107 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -309.738521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.738521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.029097 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.685 local terms energy: -106.458216 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -300.416159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.416159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.642115 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.377 local terms energy: -111.451364 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -21.039 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -552.002879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585459 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.078 local terms energy: -178.131542 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.148 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -555.269825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485903 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.536 local terms energy: -159.119301 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.095 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -512.952688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093179 (E_RNA) where: Base-Base interactions energy: -338.271 where: short stacking energy: -139.354 Base-Backbone interact. energy: -1.335 local terms energy: -173.487741 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -458.865077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.865077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.056861 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -139.802 Base-Backbone interact. energy: -2.725 local terms energy: -154.165034 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -464.990001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.990001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248488 (E_RNA) where: Base-Base interactions energy: -316.098 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.382 local terms energy: -148.768909 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -403.533275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.533275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.741196 (E_RNA) where: Base-Base interactions energy: -258.798 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.097 local terms energy: -144.846579 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -420.460044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.460044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.903039 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -115.404 Base-Backbone interact. energy: 0.825 local terms energy: -144.767306 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -325.363884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.363884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.730369 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -90.100 Base-Backbone interact. energy: -1.074 local terms energy: -118.530889 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -337.740579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.740579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112965 (E_RNA) where: Base-Base interactions energy: -212.808 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.318 local terms energy: -124.986906 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -301.897656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.997995 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.308 local terms energy: -121.205449 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -556.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777287 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.604 local terms energy: -175.363814 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.919 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -525.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376411 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.580 local terms energy: -166.426981 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.284 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -535.186906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.586457 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.652 local terms energy: -175.605506 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -455.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.602365 (E_RNA) where: Base-Base interactions energy: -308.656 where: short stacking energy: -138.696 Base-Backbone interact. energy: 1.918 local terms energy: -148.863803 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.942 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -475.007635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.074377 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.892 local terms energy: -160.274702 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -404.568705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.568705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.787656 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -115.670 Base-Backbone interact. energy: -0.152 local terms energy: -138.833227 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -391.126144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661171 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.217 local terms energy: -145.430772 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -370.133221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.133221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158206 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -96.897 Base-Backbone interact. energy: -1.186 local terms energy: -126.164796 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -333.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413810 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.177 local terms energy: -118.681403 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -316.377087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.377087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.119617 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -92.721 Base-Backbone interact. energy: -1.009 local terms energy: -126.898841 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -566.372789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604539 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.795 local terms energy: -169.571683 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -547.634770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147424 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -159.000 Base-Backbone interact. energy: 1.059 local terms energy: -173.327129 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -525.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990211 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.614 local terms energy: -177.771032 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -470.220372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286916 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.107 local terms energy: -154.154972 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -468.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195236 (E_RNA) where: Base-Base interactions energy: -314.305 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.836 local terms energy: -154.054534 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -33.674 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -406.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.023284 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.232 local terms energy: -142.486987 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -26.604 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -387.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439031 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.820 local terms energy: -137.583479 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -354.951992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.951992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.391650 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.744 local terms energy: -136.470937 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -24.790 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -309.588169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.588169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.588169 (E_RNA) where: Base-Base interactions energy: -191.486 where: short stacking energy: -96.105 Base-Backbone interact. energy: 2.240 local terms energy: -120.341620 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -313.625861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.625861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955600 (E_RNA) where: Base-Base interactions energy: -193.882 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.427 local terms energy: -119.647325 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -21.600 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -571.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148490 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -148.455 Base-Backbone interact. energy: -1.165 local terms energy: -178.457793 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -41.728 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -531.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003521 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.014 local terms energy: -170.992310 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -527.989881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271687 (E_RNA) where: Base-Base interactions energy: -350.428 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.340 local terms energy: -177.503352 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -470.951117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.951117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122620 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.277 local terms energy: -160.711797 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -463.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623539 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.409 local terms energy: -142.140819 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.205 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -415.884232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.057188 (E_RNA) where: Base-Base interactions energy: -278.604 where: short stacking energy: -119.060 Base-Backbone interact. energy: -1.123 local terms energy: -136.330474 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -368.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680557 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -98.451 Base-Backbone interact. energy: -2.120 local terms energy: -136.094590 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -402.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.386198 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.575 local terms energy: -148.837895 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -315.028651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303040 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -100.798 Base-Backbone interact. energy: 1.847 local terms energy: -113.956488 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -311.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.748697 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -86.177 Base-Backbone interact. energy: 0.319 local terms energy: -125.214947 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.063 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -568.993619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160032 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -154.152 Base-Backbone interact. energy: -2.463 local terms energy: -166.651991 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -534.387559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011118 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -154.036 Base-Backbone interact. energy: -1.060 local terms energy: -164.552626 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -500.272590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858634 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.457 local terms energy: -161.776833 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.873 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -468.022363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.022363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.105626 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.666 local terms energy: -158.236952 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.083 (S_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: 335 Temperature: 1.100000 Total energy: -443.866119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.866119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445418 (E_RNA) where: Base-Base interactions energy: -303.796 where: short stacking energy: -128.740 Base-Backbone interact. energy: 2.450 local terms energy: -143.099240 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -29.202 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: 335 Temperature: 1.150000 Total energy: -442.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.368955 (E_RNA) where: Base-Base interactions energy: -289.145 where: short stacking energy: -118.650 Base-Backbone interact. energy: -1.257 local terms energy: -151.966749 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.245 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -378.375418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.375418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878365 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.085 local terms energy: -136.379258 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -367.644486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721222 (E_RNA) where: Base-Base interactions energy: -243.140 where: short stacking energy: -101.610 Base-Backbone interact. energy: 2.786 local terms energy: -127.367204 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.077 (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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -312.407739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.407739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.530924 (E_RNA) where: Base-Base interactions energy: -183.934 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.069 local terms energy: -128.527735 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -320.517340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.517340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577931 (E_RNA) where: Base-Base interactions energy: -184.540 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.745 local terms energy: -135.293303 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -552.001486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510113 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -164.473 Base-Backbone interact. energy: -1.710 local terms energy: -177.964670 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -544.668696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682645 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.558 local terms energy: -165.778429 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.014 (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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -490.451113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823095 (E_RNA) where: Base-Base interactions energy: -328.459 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.127 local terms energy: -162.237344 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -504.593131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304844 (E_RNA) where: Base-Base interactions energy: -328.557 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.588 local terms energy: -176.159874 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -43.476 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -449.991698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.991698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.767720 (E_RNA) where: Base-Base interactions energy: -288.349 where: short stacking energy: -129.060 Base-Backbone interact. energy: -1.511 local terms energy: -160.907810 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -450.036497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.036497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.451390 (E_RNA) where: Base-Base interactions energy: -305.875 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.817 local terms energy: -143.759413 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -347.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.193206 (E_RNA) where: Base-Base interactions energy: -205.886 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.020 local terms energy: -141.287879 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -336.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046318 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.111 local terms energy: -115.556981 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -338.793010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.793010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.262165 (E_RNA) where: Base-Base interactions energy: -209.860 where: short stacking energy: -98.380 Base-Backbone interact. energy: 0.652 local terms energy: -130.053932 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -24.076 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -304.954085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.954085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.285739 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.705 local terms energy: -122.221122 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -542.132613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406997 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.043 local terms energy: -176.670488 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -545.510708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037499 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -153.135 Base-Backbone interact. energy: 0.255 local terms energy: -172.077658 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -493.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239431 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.479 local terms energy: -163.339356 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.457 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -504.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872760 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -151.921 Base-Backbone interact. energy: 0.198 local terms energy: -172.548520 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -439.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589518 (E_RNA) where: Base-Base interactions energy: -290.897 where: short stacking energy: -132.625 Base-Backbone interact. energy: 0.264 local terms energy: -148.956536 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -445.383778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.383778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.630234 (E_RNA) where: Base-Base interactions energy: -310.522 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.346 local terms energy: -134.761689 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -315.619803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.619803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.630251 (E_RNA) where: Base-Base interactions energy: -192.044 where: short stacking energy: -90.329 Base-Backbone interact. energy: 0.615 local terms energy: -124.201022 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -352.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.819429 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -98.453 Base-Backbone interact. energy: 1.509 local terms energy: -135.199311 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -333.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.101074 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.331 local terms energy: -121.679298 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -307.451908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543909 (E_RNA) where: Base-Base interactions energy: -180.796 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.497 local terms energy: -126.250263 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -533.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338293 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -136.299 Base-Backbone interact. energy: 0.765 local terms energy: -169.418082 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -42.288 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -543.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266716 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.374 local terms energy: -179.616379 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -534.713311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.713311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859388 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.295 local terms energy: -175.993623 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -487.906702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331034 (E_RNA) where: Base-Base interactions energy: -317.552 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.255 local terms energy: -170.523916 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.229 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -425.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.950186 (E_RNA) where: Base-Base interactions energy: -273.857 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.446 local terms energy: -152.647262 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.295 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -425.346305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.346305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.406067 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.134 local terms energy: -156.179242 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -370.471744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.656072 (E_RNA) where: Base-Base interactions energy: -231.741 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.206 local terms energy: -138.708978 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -323.748891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.748891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909044 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.508 local terms energy: -133.204105 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -353.726279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.726279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995378 (E_RNA) where: Base-Base interactions energy: -218.643 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.184 local terms energy: -135.168030 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -310.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509859 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -78.921 Base-Backbone interact. energy: 0.903 local terms energy: -128.427913 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -563.011692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064377 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -160.938 Base-Backbone interact. energy: 0.573 local terms energy: -175.092346 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -533.165935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406314 (E_RNA) where: Base-Base interactions energy: -357.865 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.313 local terms energy: -175.229024 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -513.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.097713 (E_RNA) where: Base-Base interactions energy: -341.937 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.077 local terms energy: -172.084076 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -475.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334063 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.566 local terms energy: -163.699615 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.684 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -437.154667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.154667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303932 (E_RNA) where: Base-Base interactions energy: -290.593 where: short stacking energy: -127.840 Base-Backbone interact. energy: -0.606 local terms energy: -146.104420 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -35.437 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -428.768904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.000002 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.071 local terms energy: -140.717773 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -391.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773171 (E_RNA) where: Base-Base interactions energy: -237.903 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.183 local terms energy: -153.687070 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -30.710 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -361.388079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432696 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.241 local terms energy: -122.179470 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.045 (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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -308.639875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.639875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.804993 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -89.927 Base-Backbone interact. energy: 1.393 local terms energy: -120.563547 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.165 (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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -315.714292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.897241 (E_RNA) where: Base-Base interactions energy: -196.437 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.618 local terms energy: -118.842580 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -557.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835393 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -155.904 Base-Backbone interact. energy: 0.951 local terms energy: -173.505376 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -514.787779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.787779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.182486 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.140 local terms energy: -156.196045 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -481.156193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.156193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.776594 (E_RNA) where: Base-Base interactions energy: -325.324 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.535 local terms energy: -155.917554 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -497.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199621 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.777 local terms energy: -167.199671 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -433.999679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.999679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.119312 (E_RNA) where: Base-Base interactions energy: -295.277 where: short stacking energy: -132.757 Base-Backbone interact. energy: 1.297 local terms energy: -140.139830 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -421.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.227345 (E_RNA) where: Base-Base interactions energy: -286.898 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.272 local terms energy: -135.601187 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -379.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.984890 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.291 local terms energy: -124.240038 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -30.392 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -337.000302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.000302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.111456 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -104.616 Base-Backbone interact. energy: 0.923 local terms energy: -127.904426 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -342.318327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.318327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786821 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.347 local terms energy: -132.899528 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -313.719474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.719474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.493952 (E_RNA) where: Base-Base interactions energy: -194.851 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.149 local terms energy: -119.493963 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -20.654 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -543.837989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271853 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -152.499 Base-Backbone interact. energy: -1.452 local terms energy: -153.843619 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -504.151781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.151781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.214080 (E_RNA) where: Base-Base interactions energy: -332.589 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.063 local terms energy: -171.561696 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.062 (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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -535.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447113 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.366 local terms energy: -174.284559 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -500.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115345 (E_RNA) where: Base-Base interactions energy: -334.931 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.666 local terms energy: -164.518808 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.075 (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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -444.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.852793 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.128 local terms energy: -147.237909 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -416.606166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948112 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.404 local terms energy: -134.843535 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -365.885287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.944943 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -104.547 Base-Backbone interact. energy: 0.498 local terms energy: -141.924059 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -345.704814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.704814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.212595 (E_RNA) where: Base-Base interactions energy: -204.050 where: short stacking energy: -85.880 Base-Backbone interact. energy: -3.837 local terms energy: -138.324760 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -307.376354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.376354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.527304 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.497 local terms energy: -111.796154 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -311.827183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975327 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -92.081 Base-Backbone interact. energy: -1.332 local terms energy: -112.707917 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -563.484368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015572 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -153.579 Base-Backbone interact. energy: -1.895 local terms energy: -170.260780 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -44.829 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -520.054229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.291846 (E_RNA) where: Base-Base interactions energy: -341.643 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.386 local terms energy: -178.262755 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -511.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138060 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -157.879 Base-Backbone interact. energy: 1.230 local terms energy: -163.490596 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -495.016274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371304 (E_RNA) where: Base-Base interactions energy: -339.682 where: short stacking energy: -147.278 Base-Backbone interact. energy: -1.088 local terms energy: -154.601261 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -451.871161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.871161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.937674 (E_RNA) where: Base-Base interactions energy: -299.817 where: short stacking energy: -136.657 Base-Backbone interact. energy: -2.154 local terms energy: -149.966692 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -415.580530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.580530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.682743 (E_RNA) where: Base-Base interactions energy: -270.206 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.120 local terms energy: -145.356597 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -31.189 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -364.649152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.951244 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -105.103 Base-Backbone interact. energy: 0.918 local terms energy: -134.677928 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -405.846166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.846166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.460399 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.873 local terms energy: -141.085590 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -317.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.947319 (E_RNA) where: Base-Base interactions energy: -187.626 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.366 local terms energy: -129.956213 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -325.963415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.963415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500644 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.340 local terms energy: -120.388913 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -550.351620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.351620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769999 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.535 local terms energy: -173.132580 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -520.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.133467 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.459 local terms energy: -168.479585 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -497.549775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656335 (E_RNA) where: Base-Base interactions energy: -325.730 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.392 local terms energy: -171.534545 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -507.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936864 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -146.427 Base-Backbone interact. energy: -1.847 local terms energy: -167.766669 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -36.306 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -453.820774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.238241 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.894 local terms energy: -152.906938 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -35.820 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -421.866533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.866533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.904299 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -116.151 Base-Backbone interact. energy: -1.305 local terms energy: -143.803838 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.038 (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: 343 Temperature: 1.200000 Total energy: -354.695616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814765 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.074 local terms energy: -147.073380 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -30.200 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -320.875121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.875121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090530 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.489 local terms energy: -132.360219 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -364.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.140803 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.539 local terms energy: -131.790652 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -293.879039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.879039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.010857 (E_RNA) where: Base-Base interactions energy: -171.954 where: short stacking energy: -81.532 Base-Backbone interact. energy: 1.674 local terms energy: -123.730409 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -15.773 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -565.452058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617223 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -154.868 Base-Backbone interact. energy: 0.292 local terms energy: -173.313799 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -514.723991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.723991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992031 (E_RNA) where: Base-Base interactions energy: -349.098 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.641 local terms energy: -165.253055 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -39.947 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -518.778410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.425298 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.146 local terms energy: -164.127903 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -44.779 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -482.022789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.022789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476150 (E_RNA) where: Base-Base interactions energy: -322.183 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.090 local terms energy: -159.203686 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -45.184 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -435.772650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.772650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.941398 (E_RNA) where: Base-Base interactions energy: -294.660 where: short stacking energy: -128.567 Base-Backbone interact. energy: 1.920 local terms energy: -143.200907 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -443.403685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.403685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544697 (E_RNA) where: Base-Base interactions energy: -299.732 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.022 local terms energy: -143.791355 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.447 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -355.677281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.080922 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -114.827 Base-Backbone interact. energy: 0.043 local terms energy: -123.764043 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -335.017708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.017708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.287845 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.675 local terms energy: -133.140463 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -354.626257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.626257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.623772 (E_RNA) where: Base-Base interactions energy: -211.783 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.293 local terms energy: -143.548461 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -29.273 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -308.497488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.497488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.614194 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.601 local terms energy: -121.308072 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -583.470674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643243 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.091 local terms energy: -173.298552 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -535.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685108 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -146.818 Base-Backbone interact. energy: 1.828 local terms energy: -161.433462 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -496.378809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.628947 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.817 local terms energy: -160.893524 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -450.531965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.531965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671816 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.730 local terms energy: -150.488664 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -454.043293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333548 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -138.099 Base-Backbone interact. energy: 0.509 local terms energy: -155.502774 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -400.198476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.198476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.288129 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -120.611 Base-Backbone interact. energy: -1.084 local terms energy: -145.774397 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -431.612425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.612425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689277 (E_RNA) where: Base-Base interactions energy: -289.745 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.126 local terms energy: -141.818155 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.077 (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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -317.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.319396 (E_RNA) where: Base-Base interactions energy: -198.406 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.309 local terms energy: -118.603894 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -332.978107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.978107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.275035 (E_RNA) where: Base-Base interactions energy: -205.293 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.704 local terms energy: -127.278017 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -23.359 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -302.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.301431 (E_RNA) where: Base-Base interactions energy: -186.939 where: short stacking energy: -83.796 Base-Backbone interact. energy: 0.539 local terms energy: -115.901434 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.047 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438237 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -151.438 Base-Backbone interact. energy: -1.726 local terms energy: -171.664343 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -533.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582736 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.747 local terms energy: -162.802480 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -499.707080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.707080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.780823 (E_RNA) where: Base-Base interactions energy: -328.019 where: short stacking energy: -137.808 Base-Backbone interact. energy: -1.377 local terms energy: -170.384464 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -449.060028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193279 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.164 local terms energy: -145.168556 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -455.351998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.351998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.471337 (E_RNA) where: Base-Base interactions energy: -295.042 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.441 local terms energy: -159.989194 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -43.325 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -409.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.209149 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.092 local terms energy: -146.157668 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -402.944166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.336439 (E_RNA) where: Base-Base interactions energy: -263.295 where: short stacking energy: -124.927 Base-Backbone interact. energy: -1.250 local terms energy: -138.791442 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -324.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.993737 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.150 local terms energy: -122.350850 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.083 (S_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: 346 Temperature: 1.300000 Total energy: -331.827167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037720 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -94.057 Base-Backbone interact. energy: 0.304 local terms energy: -123.443714 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -21.675 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -312.427983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.427983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.846721 (E_RNA) where: Base-Base interactions energy: -185.761 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.193 local terms energy: -126.892192 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -568.210883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097211 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.190 local terms energy: -171.325172 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.537 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -543.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645261 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -150.533 Base-Backbone interact. energy: -1.464 local terms energy: -166.997602 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -44.632 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -521.588624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511177 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -145.865 Base-Backbone interact. energy: -1.060 local terms energy: -165.281921 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -43.627 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -473.586190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.586190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816544 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -135.943 Base-Backbone interact. energy: 0.312 local terms energy: -164.728086 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -36.670 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -468.131359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.227265 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -147.720 Base-Backbone interact. energy: 0.374 local terms energy: -151.446061 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.096 (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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -393.576967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.656720 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -118.866 Base-Backbone interact. energy: 2.281 local terms energy: -139.759601 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -387.065021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611365 (E_RNA) where: Base-Base interactions energy: -249.446 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.884 local terms energy: -137.280759 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -23.600 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -338.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.378636 (E_RNA) where: Base-Base interactions energy: -211.636 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.339 local terms energy: -126.404218 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -23.479 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -320.955574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.955574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.017179 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -105.760 Base-Backbone interact. energy: 0.194 local terms energy: -117.088496 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -294.383734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.383734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.490483 (E_RNA) where: Base-Base interactions energy: -178.762 where: short stacking energy: -70.062 Base-Backbone interact. energy: 0.212 local terms energy: -115.940957 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -574.177884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242914 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -162.071 Base-Backbone interact. energy: -1.693 local terms energy: -169.358331 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -553.748494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204495 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.092 local terms energy: -177.876526 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -487.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.943995 (E_RNA) where: Base-Base interactions energy: -326.008 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.667 local terms energy: -162.603517 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -461.231274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.566212 (E_RNA) where: Base-Base interactions energy: -321.156 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.446 local terms energy: -139.964520 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -453.508151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.508151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.701193 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -143.962 Base-Backbone interact. energy: 0.709 local terms energy: -137.815970 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -35.188 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -375.870081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.987845 (E_RNA) where: Base-Base interactions energy: -230.268 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.802 local terms energy: -144.917953 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -401.706818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.706818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719557 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.670 local terms energy: -142.948611 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.178 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -322.983386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.983386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.078384 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.106 local terms energy: -132.331310 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -21.478 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -317.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.823764 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.151 local terms energy: -121.042567 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -309.294282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.458124 (E_RNA) where: Base-Base interactions energy: -182.398 where: short stacking energy: -82.325 Base-Backbone interact. energy: -0.425 local terms energy: -127.635540 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -565.083249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544370 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -152.771 Base-Backbone interact. energy: 0.034 local terms energy: -173.424049 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.700 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -533.506519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.506519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226301 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.493 local terms energy: -167.175367 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -473.818821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.170874 (E_RNA) where: Base-Base interactions energy: -307.205 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.104 local terms energy: -166.861884 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -472.871484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380967 (E_RNA) where: Base-Base interactions energy: -312.415 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.268 local terms energy: -160.698957 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -432.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.300633 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.535 local terms energy: -149.009168 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -34.311 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -432.149187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.626894 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.061 local terms energy: -146.310555 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -385.507554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.507554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183548 (E_RNA) where: Base-Base interactions energy: -252.484 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.341 local terms energy: -133.358502 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.488 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -331.777571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.777571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982964 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -92.917 Base-Backbone interact. energy: 1.132 local terms energy: -129.526766 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -322.648811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.648811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734282 (E_RNA) where: Base-Base interactions energy: -195.204 where: short stacking energy: -88.851 Base-Backbone interact. energy: 0.174 local terms energy: -127.704129 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -313.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.297199 (E_RNA) where: Base-Base interactions energy: -191.788 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.361 local terms energy: -122.147688 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -569.678139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999139 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.614 local terms energy: -171.692462 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -550.966488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351190 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.655 local terms energy: -176.466184 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -484.268050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.834642 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.050 local terms energy: -169.597117 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -471.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356633 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.052 local terms energy: -153.313471 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -42.699 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -446.669553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.669553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330269 (E_RNA) where: Base-Base interactions energy: -294.625 where: short stacking energy: -120.320 Base-Backbone interact. energy: -1.158 local terms energy: -151.547093 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -433.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.955420 (E_RNA) where: Base-Base interactions energy: -286.594 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.103 local terms energy: -147.258864 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.106 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -366.196269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625015 (E_RNA) where: Base-Base interactions energy: -225.958 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.827 local terms energy: -139.840691 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -339.030013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141279 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.121 local terms energy: -143.849942 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -324.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.553777 (E_RNA) where: Base-Base interactions energy: -192.971 where: short stacking energy: -92.508 Base-Backbone interact. energy: 0.181 local terms energy: -131.763577 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -292.521983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.565136 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.139 local terms energy: -115.743042 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -578.021832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363911 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -165.940 Base-Backbone interact. energy: 0.077 local terms energy: -179.366095 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -548.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998823 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.061 local terms energy: -177.338378 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -499.086000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.086000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419690 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -147.671 Base-Backbone interact. energy: -1.196 local terms energy: -171.652255 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.404 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -472.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669420 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -132.758 Base-Backbone interact. energy: -1.662 local terms energy: -164.977481 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -459.061118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096497 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -128.278 Base-Backbone interact. energy: 2.668 local terms energy: -152.958503 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.035 (S_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: 351 Temperature: 1.150000 Total energy: -399.279003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.799679 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -112.069 Base-Backbone interact. energy: 1.191 local terms energy: -140.340436 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -27.571 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -422.401645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.698842 (E_RNA) where: Base-Base interactions energy: -270.809 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.301 local terms energy: -151.588455 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -31.946 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -339.009919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.009919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144613 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -90.107 Base-Backbone interact. energy: -1.556 local terms energy: -116.211159 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -327.598139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754680 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -86.669 Base-Backbone interact. energy: 0.388 local terms energy: -125.229387 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -309.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024708 (E_RNA) where: Base-Base interactions energy: -187.924 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.396 local terms energy: -121.704151 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -577.794014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998485 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -150.850 Base-Backbone interact. energy: -1.407 local terms energy: -177.308955 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -542.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395262 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -148.600 Base-Backbone interact. energy: 0.199 local terms energy: -180.399546 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -479.996215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.216563 (E_RNA) where: Base-Base interactions energy: -314.789 where: short stacking energy: -149.719 Base-Backbone interact. energy: -1.089 local terms energy: -164.339183 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -456.259355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.492114 (E_RNA) where: Base-Base interactions energy: -291.531 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.627 local terms energy: -164.334366 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -37.863 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -453.536333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876152 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.114 local terms energy: -141.509822 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -408.369490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.369490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.719652 (E_RNA) where: Base-Base interactions energy: -268.471 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.164 local terms energy: -140.084158 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -37.634 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -376.698225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.509771 (E_RNA) where: Base-Base interactions energy: -253.086 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.671 local terms energy: -123.752800 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -337.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.576032 (E_RNA) where: Base-Base interactions energy: -223.519 where: short stacking energy: -95.273 Base-Backbone interact. energy: -1.537 local terms energy: -112.520458 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.028 (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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -301.531104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.531104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.824311 (E_RNA) where: Base-Base interactions energy: -188.756 where: short stacking energy: -88.340 Base-Backbone interact. energy: -1.089 local terms energy: -111.979696 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -304.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.229972 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.216 local terms energy: -117.178794 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -14.607 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -562.122695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594793 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -151.426 Base-Backbone interact. energy: -3.077 local terms energy: -158.591384 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -40.262 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -555.969973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287837 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.637 local terms energy: -178.066668 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -54.331 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -481.653308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549766 (E_RNA) where: Base-Base interactions energy: -312.810 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.415 local terms energy: -169.324874 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -466.697041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.697041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.123482 (E_RNA) where: Base-Base interactions energy: -311.932 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.708 local terms energy: -154.483633 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -463.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.794090 (E_RNA) where: Base-Base interactions energy: -311.215 where: short stacking energy: -141.759 Base-Backbone interact. energy: 0.368 local terms energy: -153.947001 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -379.721225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.721225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.707106 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.303 local terms energy: -139.299424 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.986 (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: 353 Temperature: 1.200000 Total energy: -404.705217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.705217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.542566 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -113.119 Base-Backbone interact. energy: 0.020 local terms energy: -153.677071 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -31.693 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -340.485166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.610375 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.558 local terms energy: -126.768346 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -310.743993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.743993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.124080 (E_RNA) where: Base-Base interactions energy: -195.255 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.377 local terms energy: -115.491592 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -17.236 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -307.461459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.094368 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.193 local terms energy: -126.625060 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -15.949 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: 354 Temperature: 0.900000 Total energy: -550.161868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288363 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -157.306 Base-Backbone interact. energy: 0.314 local terms energy: -174.601780 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -548.367588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598473 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.601 local terms energy: -166.322523 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -486.266486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985101 (E_RNA) where: Base-Base interactions energy: -326.333 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.870 local terms energy: -159.782279 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -475.608316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.608316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.058065 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.272 local terms energy: -156.088006 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -448.758983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.758983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.164882 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -125.770 Base-Backbone interact. energy: -1.010 local terms energy: -142.327634 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -392.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.167458 (E_RNA) where: Base-Base interactions energy: -251.529 where: short stacking energy: -105.795 Base-Backbone interact. energy: -1.422 local terms energy: -140.217017 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -382.961743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.961743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.982727 (E_RNA) where: Base-Base interactions energy: -236.818 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.673 local terms energy: -145.491896 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -313.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.851771 (E_RNA) where: Base-Base interactions energy: -200.933 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.392 local terms energy: -112.526529 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.047 (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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -335.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.468341 (E_RNA) where: Base-Base interactions energy: -208.622 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.333 local terms energy: -126.513487 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -320.262535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361562 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -82.031 Base-Backbone interact. energy: 1.823 local terms energy: -118.728908 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -560.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427402 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -167.399 Base-Backbone interact. energy: 0.572 local terms energy: -181.516258 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -480.514361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.761254 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.262 local terms energy: -163.978058 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -528.127070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178887 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.267 local terms energy: -167.469433 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -480.564491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.564491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.623443 (E_RNA) where: Base-Base interactions energy: -323.802 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.630 local terms energy: -156.192219 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -449.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.738019 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.110 local terms energy: -158.333675 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -410.704332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.839860 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.217 local terms energy: -147.732206 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -381.721476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.131919 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.524 local terms energy: -141.184831 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -316.148330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222515 (E_RNA) where: Base-Base interactions energy: -194.010 where: short stacking energy: -83.150 Base-Backbone interact. energy: -0.366 local terms energy: -121.845987 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -324.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.678707 (E_RNA) where: Base-Base interactions energy: -213.894 where: short stacking energy: -88.634 Base-Backbone interact. energy: 3.009 local terms energy: -113.794545 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -304.829484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.829484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.854287 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -85.631 Base-Backbone interact. energy: -0.199 local terms energy: -125.136625 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.025 (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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -557.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628715 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.746 local terms energy: -178.239834 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -486.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999540 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.181 local terms energy: -162.868111 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -527.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.811764 (E_RNA) where: Base-Base interactions energy: -362.928 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.585 local terms energy: -164.298425 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -483.903450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921923 (E_RNA) where: Base-Base interactions energy: -321.812 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.459 local terms energy: -161.651158 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -438.812894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.812894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111666 (E_RNA) where: Base-Base interactions energy: -277.683 where: short stacking energy: -127.122 Base-Backbone interact. energy: 0.454 local terms energy: -161.881979 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -420.589744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.589744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.380030 (E_RNA) where: Base-Base interactions energy: -269.913 where: short stacking energy: -116.519 Base-Backbone interact. energy: 1.502 local terms energy: -152.968205 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -333.618414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.618414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.076996 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.205 local terms energy: -136.113525 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -324.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.250240 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -89.232 Base-Backbone interact. energy: -1.224 local terms energy: -127.811428 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.238 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -319.367603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.917756 (E_RNA) where: Base-Base interactions energy: -184.445 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.501 local terms energy: -134.971377 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -15.966 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -305.679922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.679922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170696 (E_RNA) where: Base-Base interactions energy: -198.066 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.377 local terms energy: -107.727095 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -17.509 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -550.866203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490717 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -157.200 Base-Backbone interact. energy: 1.079 local terms energy: -176.560993 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -533.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337815 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -142.192 Base-Backbone interact. energy: 0.010 local terms energy: -165.066397 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -481.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.131779 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.224 local terms energy: -163.669865 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -481.981297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.981297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.377019 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.259 local terms energy: -148.998713 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -454.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574633 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.279 local terms energy: -156.369856 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -410.016189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.016189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.224851 (E_RNA) where: Base-Base interactions energy: -267.807 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.734 local terms energy: -143.152674 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.190 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -343.835564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.051993 (E_RNA) where: Base-Base interactions energy: -213.448 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.241 local terms energy: -130.362244 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -328.329597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.329597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.636862 (E_RNA) where: Base-Base interactions energy: -210.539 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.600 local terms energy: -117.497580 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -15.244 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -312.052715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.052715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.264055 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -89.596 Base-Backbone interact. energy: 1.974 local terms energy: -119.888196 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.185 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -351.101448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.101448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136625 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.603 local terms energy: -116.114791 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -563.424895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617560 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -147.732 Base-Backbone interact. energy: -1.439 local terms energy: -184.929962 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -44.566 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -538.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333636 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.091 local terms energy: -178.023936 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.529 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -488.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286587 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -144.825 Base-Backbone interact. energy: -1.336 local terms energy: -159.174658 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -459.706385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.706385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.824635 (E_RNA) where: Base-Base interactions energy: -303.103 where: short stacking energy: -133.667 Base-Backbone interact. energy: -1.134 local terms energy: -155.587713 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -427.115439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.115439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696194 (E_RNA) where: Base-Base interactions energy: -275.583 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.747 local terms energy: -150.365786 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -421.926342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.926342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.973853 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.339 local terms energy: -133.034235 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.048 (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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -356.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.598187 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.288 local terms energy: -131.776123 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -332.925353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.925353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.973337 (E_RNA) where: Base-Base interactions energy: -214.439 where: short stacking energy: -105.257 Base-Backbone interact. energy: -1.356 local terms energy: -117.179053 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -316.058662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.058662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.220356 (E_RNA) where: Base-Base interactions energy: -189.137 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.725 local terms energy: -126.358491 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -357.848035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989639 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -96.642 Base-Backbone interact. energy: 1.871 local terms energy: -132.270877 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -537.187978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.581049 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -146.916 Base-Backbone interact. energy: -1.184 local terms energy: -173.516557 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -540.119108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360148 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -153.803 Base-Backbone interact. energy: 0.164 local terms energy: -169.276794 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -514.406357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588003 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.350 local terms energy: -167.340688 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -433.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.255339 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -124.701 Base-Backbone interact. energy: -0.140 local terms energy: -151.834505 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -415.448318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.248255 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -125.411 Base-Backbone interact. energy: -1.418 local terms energy: -153.017293 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -416.591787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.707779 (E_RNA) where: Base-Base interactions energy: -271.220 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.226 local terms energy: -145.261800 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -31.721 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -371.871566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.871566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907887 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.326 local terms energy: -135.449776 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -26.455 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -371.758087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.758087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.178046 (E_RNA) where: Base-Base interactions energy: -236.070 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.142 local terms energy: -135.965354 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -307.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.292938 (E_RNA) where: Base-Base interactions energy: -190.047 where: short stacking energy: -74.370 Base-Backbone interact. energy: 0.230 local terms energy: -118.475476 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -310.826986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.826986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329980 (E_RNA) where: Base-Base interactions energy: -198.028 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.023 local terms energy: -113.278940 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -547.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195180 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.705 local terms energy: -166.177002 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -538.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058970 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -160.210 Base-Backbone interact. energy: -1.326 local terms energy: -175.361095 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.423 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: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -514.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997152 (E_RNA) where: Base-Base interactions energy: -353.937 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.638 local terms energy: -160.422576 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -439.026366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.026366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.205179 (E_RNA) where: Base-Base interactions energy: -284.554 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.327 local terms energy: -154.324139 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -432.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.237239 (E_RNA) where: Base-Base interactions energy: -287.572 where: short stacking energy: -128.997 Base-Backbone interact. energy: 0.532 local terms energy: -145.197287 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -388.173985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.173985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.260351 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.338 local terms energy: -138.944321 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -404.348737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.348737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.556505 (E_RNA) where: Base-Base interactions energy: -251.298 where: short stacking energy: -111.617 Base-Backbone interact. energy: -0.600 local terms energy: -152.659484 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -366.218432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.218432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.905777 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.344 local terms energy: -148.304603 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -25.238 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -339.452290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.452290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.001096 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -91.954 Base-Backbone interact. energy: 0.316 local terms energy: -134.966964 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -28.184 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -292.814203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.871464 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -77.910 Base-Backbone interact. energy: -1.320 local terms energy: -121.684881 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -554.777051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268119 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.554 local terms energy: -171.301725 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -39.307 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -546.261512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.261512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271273 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.592 local terms energy: -175.918571 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -496.411117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.411117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263254 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -142.868 Base-Backbone interact. energy: -1.212 local terms energy: -168.230343 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -39.007 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -439.314991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657139 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.477 local terms energy: -148.169223 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -433.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.069781 (E_RNA) where: Base-Base interactions energy: -280.759 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.315 local terms energy: -152.996152 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.056 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -406.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.343165 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.321 local terms energy: -140.543846 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -379.586034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.586034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223838 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -102.490 Base-Backbone interact. energy: -1.249 local terms energy: -145.094660 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.262 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -340.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.663203 (E_RNA) where: Base-Base interactions energy: -219.867 where: short stacking energy: -111.659 Base-Backbone interact. energy: 3.020 local terms energy: -123.816494 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -343.952094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.952094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.305472 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.893 local terms energy: -127.561515 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -303.204327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.204327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336018 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.589 local terms energy: -105.261552 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -17.177 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -553.983891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.993862 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.205 local terms energy: -178.932993 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.010 (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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -549.927282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829754 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -148.755 Base-Backbone interact. energy: -1.676 local terms energy: -171.363444 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -518.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271386 (E_RNA) where: Base-Base interactions energy: -346.107 where: short stacking energy: -149.705 Base-Backbone interact. energy: 0.388 local terms energy: -173.552869 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -442.032464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.032464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146268 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.791 local terms energy: -153.670910 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -432.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.936012 (E_RNA) where: Base-Base interactions energy: -275.015 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.337 local terms energy: -157.583477 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -411.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.620369 (E_RNA) where: Base-Base interactions energy: -262.139 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.394 local terms energy: -149.087487 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -391.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.192602 (E_RNA) where: Base-Base interactions energy: -244.188 where: short stacking energy: -127.163 Base-Backbone interact. energy: -1.288 local terms energy: -145.716820 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -343.516383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.622304 (E_RNA) where: Base-Base interactions energy: -214.208 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.655 local terms energy: -128.759433 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -20.728 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -327.716458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.252398 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.292 local terms energy: -128.782219 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -325.888899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.004781 (E_RNA) where: Base-Base interactions energy: -195.988 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.914 local terms energy: -128.102867 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -17.591 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -565.871355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279442 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.308 local terms energy: -177.694782 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -535.290802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970365 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.764 local terms energy: -166.575271 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -492.290240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.290240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971197 (E_RNA) where: Base-Base interactions energy: -337.291 where: short stacking energy: -133.669 Base-Backbone interact. energy: -1.780 local terms energy: -153.900271 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -448.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.204150 (E_RNA) where: Base-Base interactions energy: -289.028 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.653 local terms energy: -159.523243 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -458.661355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.661355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.137635 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -135.120 Base-Backbone interact. energy: 1.201 local terms energy: -150.078335 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -387.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.688090 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -106.505 Base-Backbone interact. energy: 2.514 local terms energy: -128.183732 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -392.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.649177 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.312 local terms energy: -137.028014 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -32.149 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -349.737481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.737481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082403 (E_RNA) where: Base-Base interactions energy: -234.087 where: short stacking energy: -105.056 Base-Backbone interact. energy: -0.663 local terms energy: -115.332052 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -316.441580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.441580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.955722 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.672 local terms energy: -129.622458 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -316.797417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.797417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.073043 (E_RNA) where: Base-Base interactions energy: -201.924 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.152 local terms energy: -114.996903 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -561.653691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417886 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.705 local terms energy: -168.492454 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -547.005545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.005545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565415 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.307 local terms energy: -173.084156 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -40.605 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -523.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555820 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.274 local terms energy: -158.357167 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.321 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -453.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490955 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.363 local terms energy: -154.851380 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -454.575090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.575090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865846 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.267 local terms energy: -157.774553 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -417.085572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.085572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.642454 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -119.667 Base-Backbone interact. energy: 1.016 local terms energy: -146.497957 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -31.196 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -383.407457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.407457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631859 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.572 local terms energy: -129.623090 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -322.400543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.449552 (E_RNA) where: Base-Base interactions energy: -196.643 where: short stacking energy: -81.296 Base-Backbone interact. energy: -0.223 local terms energy: -125.583286 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -328.359191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.586770 (E_RNA) where: Base-Base interactions energy: -200.930 where: short stacking energy: -95.907 Base-Backbone interact. energy: 0.422 local terms energy: -128.079165 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -342.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.219363 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -100.425 Base-Backbone interact. energy: -1.305 local terms energy: -127.113902 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -27.809 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -548.083486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704915 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.207 local terms energy: -167.289113 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -45.952 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -525.113351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196499 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -147.935 Base-Backbone interact. energy: -1.073 local terms energy: -165.661906 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.083 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -510.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989485 (E_RNA) where: Base-Base interactions energy: -344.951 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.072 local terms energy: -165.966753 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -474.977982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.367086 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.207 local terms energy: -170.046352 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -454.874812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.874812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524227 (E_RNA) where: Base-Base interactions energy: -300.511 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.141 local terms energy: -154.872453 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -403.327628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.327628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458911 (E_RNA) where: Base-Base interactions energy: -254.545 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.220 local terms energy: -148.694290 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -378.741884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.839117 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.386 local terms energy: -141.585100 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -30.740 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -341.093802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.093802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.205776 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.354 local terms energy: -123.761490 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -320.513903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.513903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693163 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.552 local terms energy: -125.368094 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -327.577131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.577131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.891106 (E_RNA) where: Base-Base interactions energy: -202.018 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.931 local terms energy: -124.942970 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -21.862 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -553.952174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342763 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -162.565 Base-Backbone interact. energy: 0.390 local terms energy: -168.238686 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -510.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647574 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.478 local terms energy: -160.026391 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -519.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.221830 (E_RNA) where: Base-Base interactions energy: -351.291 where: short stacking energy: -151.385 Base-Backbone interact. energy: 0.490 local terms energy: -168.421103 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -462.046307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.046307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564182 (E_RNA) where: Base-Base interactions energy: -309.114 where: short stacking energy: -137.266 Base-Backbone interact. energy: -1.241 local terms energy: -152.209185 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -446.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176272 (E_RNA) where: Base-Base interactions energy: -297.115 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.382 local terms energy: -148.679386 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.298 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -393.761143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.761143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267906 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.241 local terms energy: -152.410065 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -399.575877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.575877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.972157 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.409 local terms energy: -146.718784 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -337.090872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.155370 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.367 local terms energy: -119.913591 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -349.885571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.885571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.074192 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.084 local terms energy: -138.856137 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -22.573 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -307.952742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.982687 (E_RNA) where: Base-Base interactions energy: -189.702 where: short stacking energy: -86.950 Base-Backbone interact. energy: 0.714 local terms energy: -118.994768 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -557.698837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902036 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -161.057 Base-Backbone interact. energy: -1.041 local terms energy: -172.348356 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -523.877768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672744 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.703 local terms energy: -167.184359 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -511.336867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.963017 (E_RNA) where: Base-Base interactions energy: -347.918 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.206 local terms energy: -163.838557 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -38.523 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -475.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.779870 (E_RNA) where: Base-Base interactions energy: -315.050 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.147 local terms energy: -161.583160 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -469.916896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.916896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.174777 (E_RNA) where: Base-Base interactions energy: -313.848 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.314 local terms energy: -156.012795 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -438.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.444993 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -135.833 Base-Backbone interact. energy: 0.474 local terms energy: -146.054295 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -38.393 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -385.360330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.360330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442043 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -113.496 Base-Backbone interact. energy: -1.219 local terms energy: -137.160808 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -373.923720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.107467 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.170 local terms energy: -142.610264 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -332.329310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.329310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.646532 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.139 local terms energy: -131.981463 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -327.244148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.244148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.434537 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.790 local terms energy: -104.613176 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -23.536 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -560.611915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138453 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -149.441 Base-Backbone interact. energy: -1.773 local terms energy: -171.407405 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -533.835131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882255 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.681 local terms energy: -163.966399 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.047 (S_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: 368 Temperature: 1.000000 Total energy: -515.430685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992005 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -141.920 Base-Backbone interact. energy: -1.029 local terms energy: -168.475389 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -465.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.862721 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.364 local terms energy: -161.171890 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.854 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -479.021764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581736 (E_RNA) where: Base-Base interactions energy: -323.422 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.478 local terms energy: -155.681540 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -442.738613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.738613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.806818 (E_RNA) where: Base-Base interactions energy: -305.323 where: short stacking energy: -141.211 Base-Backbone interact. energy: 0.375 local terms energy: -137.859045 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -362.292154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750747 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.051 local terms energy: -132.053720 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -391.909135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451633 (E_RNA) where: Base-Base interactions energy: -256.133 where: short stacking energy: -102.845 Base-Backbone interact. energy: 0.117 local terms energy: -136.435493 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -340.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.218871 (E_RNA) where: Base-Base interactions energy: -208.961 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.507 local terms energy: -130.750768 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -18.248 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -313.976131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.976131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335753 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -83.276 Base-Backbone interact. energy: 2.380 local terms energy: -129.083563 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -14.790 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -562.799346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322262 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -162.820 Base-Backbone interact. energy: -1.887 local terms energy: -172.683097 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -520.773480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.846155 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -158.037 Base-Backbone interact. energy: 0.596 local terms energy: -160.523044 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -46.672 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -524.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382910 (E_RNA) where: Base-Base interactions energy: -358.117 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.180 local terms energy: -167.086397 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -520.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160944 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.813 local terms energy: -168.734920 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -457.453986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.453986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865296 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -129.997 Base-Backbone interact. energy: 0.328 local terms energy: -155.777354 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -448.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675091 (E_RNA) where: Base-Base interactions energy: -300.875 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.138 local terms energy: -148.662090 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -34.654 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -357.705570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.705570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715238 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.627 local terms energy: -134.260827 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -375.081745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844947 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.264 local terms energy: -139.127831 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -343.384118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.730026 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.382 local terms energy: -126.209307 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -322.589331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.960817 (E_RNA) where: Base-Base interactions energy: -205.967 where: short stacking energy: -94.191 Base-Backbone interact. energy: 0.735 local terms energy: -117.728760 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -19.778 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -562.930477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052086 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.615 local terms energy: -168.885378 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -531.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579644 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.413 local terms energy: -172.370675 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -521.407385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.975515 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.658 local terms energy: -173.655941 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -538.287249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384031 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.992 local terms energy: -155.081351 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -44.288 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -443.777957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.867999 (E_RNA) where: Base-Base interactions energy: -295.476 where: short stacking energy: -121.770 Base-Backbone interact. energy: -1.250 local terms energy: -147.142563 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -432.256883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.327017 (E_RNA) where: Base-Base interactions energy: -279.137 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.591 local terms energy: -152.599115 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.070 (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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -373.789204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.907437 (E_RNA) where: Base-Base interactions energy: -230.405 where: short stacking energy: -108.351 Base-Backbone interact. energy: -1.430 local terms energy: -142.072452 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -362.724591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724591 (E_RNA) where: Base-Base interactions energy: -228.577 where: short stacking energy: -103.741 Base-Backbone interact. energy: 0.524 local terms energy: -134.671231 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -307.437608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.504830 (E_RNA) where: Base-Base interactions energy: -202.533 where: short stacking energy: -95.297 Base-Backbone interact. energy: 3.052 local terms energy: -108.023244 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -319.595497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521612 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -102.711 Base-Backbone interact. energy: 6.413 local terms energy: -119.367755 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -568.603751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186625 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -174.729 Base-Backbone interact. energy: -1.755 local terms energy: -167.885660 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.230 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -531.193278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.314133 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.186 local terms energy: -164.460648 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.121 (S_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: 371 Temperature: 1.000000 Total energy: -537.496482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520989 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.981 local terms energy: -165.325653 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -442.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.136953 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.252 local terms energy: -148.064404 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -518.199138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.199138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211277 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.558 local terms energy: -158.189552 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -374.560724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657929 (E_RNA) where: Base-Base interactions energy: -241.380 where: short stacking energy: -108.764 Base-Backbone interact. energy: -1.268 local terms energy: -132.009689 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -22.222 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -418.668307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.668307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.058811 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -114.454 Base-Backbone interact. energy: 1.136 local terms energy: -160.182839 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -30.298 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -353.684056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.684056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.816422 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.240 local terms energy: -137.679110 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -28.004 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -329.781622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.781622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.955842 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -94.151 Base-Backbone interact. energy: -1.167 local terms energy: -136.916345 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -27.816 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -311.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509905 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -86.618 Base-Backbone interact. energy: 2.217 local terms energy: -130.535906 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -553.654080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223828 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.874 local terms energy: -183.094922 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -42.410 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -535.992073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182842 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.462 local terms energy: -172.461499 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.390 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -531.101311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301089 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -163.080 Base-Backbone interact. energy: -1.416 local terms energy: -165.459954 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -463.337617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.337617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510258 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.241 local terms energy: -165.836974 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -507.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405280 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -146.769 Base-Backbone interact. energy: -1.020 local terms energy: -156.352330 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -381.220830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.220830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333378 (E_RNA) where: Base-Base interactions energy: -238.548 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.505 local terms energy: -142.280413 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -403.211541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.211541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.275578 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.228 local terms energy: -149.882727 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.064 (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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -354.902046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987873 (E_RNA) where: Base-Base interactions energy: -224.673 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.086 local terms energy: -130.228786 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -334.978893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033033 (E_RNA) where: Base-Base interactions energy: -209.808 where: short stacking energy: -86.480 Base-Backbone interact. energy: -0.071 local terms energy: -125.153757 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -299.518412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.725167 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -80.420 Base-Backbone interact. energy: -1.175 local terms energy: -108.450717 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -565.452951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865339 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -158.457 Base-Backbone interact. energy: -1.368 local terms energy: -169.413110 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -45.307 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -560.790156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863130 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.885 local terms energy: -177.574089 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.475 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -529.533920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.533920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187721 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -154.231 Base-Backbone interact. energy: 2.192 local terms energy: -169.167931 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.663 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -467.996362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.996362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684614 (E_RNA) where: Base-Base interactions energy: -307.326 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.151 local terms energy: -161.207717 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -37.636 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -459.845231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184061 (E_RNA) where: Base-Base interactions energy: -307.363 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.826 local terms energy: -151.994526 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -413.717482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.717482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.966732 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.420 local terms energy: -137.760951 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -429.279601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786355 (E_RNA) where: Base-Base interactions energy: -281.859 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.314 local terms energy: -147.612693 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -330.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210554 (E_RNA) where: Base-Base interactions energy: -200.638 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.270 local terms energy: -129.302416 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -27.756 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -333.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598972 (E_RNA) where: Base-Base interactions energy: -200.488 where: short stacking energy: -101.121 Base-Backbone interact. energy: -1.823 local terms energy: -131.287578 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -290.548829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.548829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.666831 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -79.958 Base-Backbone interact. energy: 0.802 local terms energy: -111.506019 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -557.916720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.307676 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -154.087 Base-Backbone interact. energy: -1.033 local terms energy: -171.505675 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -537.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905908 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.293 local terms energy: -168.179427 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -523.444479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.444479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295474 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.248 local terms energy: -163.345080 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -454.944715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.126361 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -138.871 Base-Backbone interact. energy: -1.173 local terms energy: -151.743199 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -444.588501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.838998 (E_RNA) where: Base-Base interactions energy: -279.535 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.481 local terms energy: -164.822830 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -455.040447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.914965 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -135.654 Base-Backbone interact. energy: -1.226 local terms energy: -162.393715 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -405.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.029008 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.616 local terms energy: -128.255310 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -367.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488733 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -109.789 Base-Backbone interact. energy: 0.135 local terms energy: -123.084076 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -321.204130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.204130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.437717 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.451 local terms energy: -122.839539 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -305.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.894737 (E_RNA) where: Base-Base interactions energy: -185.329 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.809 local terms energy: -119.756639 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -548.608885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246377 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -131.721 Base-Backbone interact. energy: -1.173 local terms energy: -161.236370 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -526.224791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.224791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253220 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.350 local terms energy: -171.426769 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -528.355878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.779733 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.298 local terms energy: -165.820729 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -479.770256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.770256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252027 (E_RNA) where: Base-Base interactions energy: -326.732 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.344 local terms energy: -153.176008 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.558 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -429.507964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.507964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.643081 (E_RNA) where: Base-Base interactions energy: -282.301 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.413 local terms energy: -146.929302 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -434.435048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.435048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659376 (E_RNA) where: Base-Base interactions energy: -305.353 where: short stacking energy: -128.995 Base-Backbone interact. energy: -0.438 local terms energy: -128.868252 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -428.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.371711 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.892 local terms energy: -153.329841 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -347.055286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230615 (E_RNA) where: Base-Base interactions energy: -212.352 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.048 local terms energy: -134.927338 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -22.907 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -299.962680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.962680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.053542 (E_RNA) where: Base-Base interactions energy: -181.289 where: short stacking energy: -84.547 Base-Backbone interact. energy: -0.423 local terms energy: -118.342039 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -21.493 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -309.717442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.052573 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -89.547 Base-Backbone interact. energy: 0.507 local terms energy: -124.648780 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -569.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456437 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -152.733 Base-Backbone interact. energy: -2.605 local terms energy: -161.424915 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -537.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024236 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -159.318 Base-Backbone interact. energy: 4.398 local terms energy: -166.154254 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -526.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500446 (E_RNA) where: Base-Base interactions energy: -351.111 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.339 local terms energy: -175.049582 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -52.491 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -475.149154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.149154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877181 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.151 local terms energy: -154.188108 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -430.869345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.869345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042158 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.563 local terms energy: -146.170507 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -32.717 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -431.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.960977 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -126.383 Base-Backbone interact. energy: 0.269 local terms energy: -147.247704 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -35.671 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -443.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885450 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -132.984 Base-Backbone interact. energy: -2.114 local terms energy: -149.747706 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -373.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346631 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.550 local terms energy: -118.813709 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.039 (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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -322.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.880273 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -83.807 Base-Backbone interact. energy: 0.305 local terms energy: -125.178535 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -23.766 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -309.098722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.098722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.502656 (E_RNA) where: Base-Base interactions energy: -185.405 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.934 local terms energy: -123.163228 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -568.081335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687053 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.786 local terms energy: -179.350377 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -549.747581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.766071 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.267 local terms energy: -171.502383 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -534.149813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512894 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -162.457 Base-Backbone interact. energy: -1.075 local terms energy: -184.903193 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -462.158920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.158920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.209018 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -133.745 Base-Backbone interact. energy: 0.116 local terms energy: -155.268072 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -458.030309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.030309 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.804 local terms energy: -152.729647 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -452.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616518 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.578 local terms energy: -139.050667 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -443.352498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.352498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.443397 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.204 local terms energy: -145.175432 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -48.053 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -354.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858476 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -98.183 Base-Backbone interact. energy: 5.031 local terms energy: -123.254531 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -23.285 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -325.839043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.187515 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.357 local terms energy: -123.874597 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -287.629651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.629651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.746752 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.657 local terms energy: -105.811435 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -583.515457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749411 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.995 local terms energy: -172.879116 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -524.854135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.079023 (E_RNA) where: Base-Base interactions energy: -354.238 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.350 local terms energy: -170.491444 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -519.614340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.279253 (E_RNA) where: Base-Base interactions energy: -352.005 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.524 local terms energy: -167.750672 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -457.450063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.494537 (E_RNA) where: Base-Base interactions energy: -292.412 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.336 local terms energy: -164.745644 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.044 (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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -467.778368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.778368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.416668 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -128.298 Base-Backbone interact. energy: -1.128 local terms energy: -150.306702 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -34.301 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: 378 Temperature: 1.150000 Total energy: -411.937681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.937681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.113348 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.571 local terms energy: -147.233031 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -425.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669264 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -125.808 Base-Backbone interact. energy: 0.262 local terms energy: -135.015132 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -351.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297497 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -101.946 Base-Backbone interact. energy: 0.102 local terms energy: -129.417405 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -343.818545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937002 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -92.146 Base-Backbone interact. energy: -1.975 local terms energy: -120.231922 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -305.764002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.764002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.866925 (E_RNA) where: Base-Base interactions energy: -181.797 where: short stacking energy: -88.656 Base-Backbone interact. energy: 1.202 local terms energy: -125.271550 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -565.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112763 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -147.855 Base-Backbone interact. energy: -2.023 local terms energy: -173.798993 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -537.855556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.403646 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.882 local terms energy: -174.459307 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -45.975 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -530.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512024 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -145.100 Base-Backbone interact. energy: 0.621 local terms energy: -164.264997 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -43.972 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: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -477.405793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410145 (E_RNA) where: Base-Base interactions energy: -313.046 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.032 local terms energy: -164.332106 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.004 (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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -445.120160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.120160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.522790 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -121.623 Base-Backbone interact. energy: 0.143 local terms energy: -150.898619 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -32.471 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -438.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.930455 (E_RNA) where: Base-Base interactions energy: -273.542 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.610 local terms energy: -164.778829 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -38.762 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -440.990846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.240405 (E_RNA) where: Base-Base interactions energy: -294.741 where: short stacking energy: -117.033 Base-Backbone interact. energy: 2.725 local terms energy: -149.224991 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -355.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.513707 (E_RNA) where: Base-Base interactions energy: -216.746 where: short stacking energy: -99.390 Base-Backbone interact. energy: 0.221 local terms energy: -138.988577 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -361.740468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.193606 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.311 local terms energy: -118.593879 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -21.070 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -299.199703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.199703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.444817 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.209 local terms energy: -123.660413 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -563.072404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848009 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -150.620 Base-Backbone interact. energy: -2.204 local terms energy: -177.007902 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -541.100424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369081 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -156.335 Base-Backbone interact. energy: -1.024 local terms energy: -163.179223 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.307 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -536.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409313 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -165.776 Base-Backbone interact. energy: -1.119 local terms energy: -165.600813 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -485.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.103578 (E_RNA) where: Base-Base interactions energy: -318.159 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.824 local terms energy: -167.120480 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -432.063464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.131716 (E_RNA) where: Base-Base interactions energy: -297.352 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.539 local terms energy: -134.241050 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -428.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.512497 (E_RNA) where: Base-Base interactions energy: -277.244 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.553 local terms energy: -150.715541 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -430.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.174598 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.514 local terms energy: -138.013163 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -368.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.394880 (E_RNA) where: Base-Base interactions energy: -226.989 where: short stacking energy: -106.447 Base-Backbone interact. energy: 0.247 local terms energy: -141.652856 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -338.153312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.153312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225173 (E_RNA) where: Base-Base interactions energy: -217.859 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.467 local terms energy: -119.899412 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -19.630 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -310.729178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.729178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.874655 (E_RNA) where: Base-Base interactions energy: -182.832 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.294 local terms energy: -127.748906 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -558.348935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637657 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -150.716 Base-Backbone interact. energy: -1.274 local terms energy: -167.961907 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.916 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -540.117719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211975 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -152.023 Base-Backbone interact. energy: -1.108 local terms energy: -173.735449 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -530.271308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717756 (E_RNA) where: Base-Base interactions energy: -359.227 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.349 local terms energy: -171.141639 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -485.194312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116512 (E_RNA) where: Base-Base interactions energy: -326.982 where: short stacking energy: -136.299 Base-Backbone interact. energy: 1.715 local terms energy: -160.849638 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -451.403471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.403471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.493831 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.071 local terms energy: -154.427435 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -426.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.525945 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.877 local terms energy: -132.472807 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -395.852539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.980385 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.473 local terms energy: -136.733902 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -371.984864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.984864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332023 (E_RNA) where: Base-Base interactions energy: -253.141 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.215 local terms energy: -118.975730 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -332.377411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.377411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099798 (E_RNA) where: Base-Base interactions energy: -201.760 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.141 local terms energy: -131.198376 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -24.450 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -324.371520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.371520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.398853 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -95.152 Base-Backbone interact. energy: 0.161 local terms energy: -121.128788 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -567.414260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883348 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.080 local terms energy: -175.826115 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.088 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -552.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631992 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.738 local terms energy: -172.189369 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -497.534593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.534593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976263 (E_RNA) where: Base-Base interactions energy: -335.960 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.046 local terms energy: -161.970411 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -44.769 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -494.322895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656134 (E_RNA) where: Base-Base interactions energy: -335.406 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.375 local terms energy: -158.875203 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -461.220070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.220070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.394413 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.233 local terms energy: -158.054295 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -41.220 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -437.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.214765 (E_RNA) where: Base-Base interactions energy: -287.134 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.018 local terms energy: -150.063151 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -420.980770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.980770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.441694 (E_RNA) where: Base-Base interactions energy: -279.677 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.839 local terms energy: -140.925395 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -30.631 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -356.455722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.579715 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -113.096 Base-Backbone interact. energy: -1.242 local terms energy: -125.262284 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -312.692452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.692452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.790487 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.426 local terms energy: -117.572116 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -18.944 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -300.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035704 (E_RNA) where: Base-Base interactions energy: -191.290 where: short stacking energy: -86.437 Base-Backbone interact. energy: -1.059 local terms energy: -108.686761 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -571.541067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789408 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -154.753 Base-Backbone interact. energy: -1.404 local terms energy: -182.765455 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.254 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -516.249750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778390 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.204 local terms energy: -161.112837 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -43.021 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: 383 Temperature: 1.000000 Total energy: -540.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447201 (E_RNA) where: Base-Base interactions energy: -368.854 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.118 local terms energy: -172.474507 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -42.376 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -476.073096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066429 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.156 local terms energy: -158.608127 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -471.462269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.462269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922672 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.584 local terms energy: -149.035873 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -37.264 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -436.791345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.791345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.164083 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.118 local terms energy: -150.398061 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -383.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.602108 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.441 local terms energy: -119.386618 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -347.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589664 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -93.307 Base-Backbone interact. energy: -1.465 local terms energy: -137.210094 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.038 (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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -315.046377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.046377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.338074 (E_RNA) where: Base-Base interactions energy: -191.629 where: short stacking energy: -81.992 Base-Backbone interact. energy: 0.712 local terms energy: -124.420902 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -293.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285918 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -74.668 Base-Backbone interact. energy: -0.566 local terms energy: -104.584414 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.002210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452850 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -156.318 Base-Backbone interact. energy: -2.514 local terms energy: -182.053154 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -43.534 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -530.935922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287317 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -156.055 Base-Backbone interact. energy: 1.134 local terms energy: -177.425154 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -44.670 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -526.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995959 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.495 local terms energy: -164.885248 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -501.697723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.697723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.381439 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.215 local terms energy: -148.966175 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -460.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222167 (E_RNA) where: Base-Base interactions energy: -302.534 where: short stacking energy: -130.283 Base-Backbone interact. energy: -1.827 local terms energy: -156.861817 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -452.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.826410 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.284 local terms energy: -156.025256 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -425.187826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.187826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.256267 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.121 local terms energy: -132.115393 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -337.652628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.652628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.786733 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -94.406 Base-Backbone interact. energy: -1.517 local terms energy: -125.714458 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -348.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272528 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.404 local terms energy: -118.407228 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -19.374 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -305.799204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.799204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.915289 (E_RNA) where: Base-Base interactions energy: -186.043 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.545 local terms energy: -119.326461 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -10.835 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -552.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511717 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.794 local terms energy: -168.181879 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -524.482285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.563087 (E_RNA) where: Base-Base interactions energy: -345.652 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.158 local terms energy: -178.752519 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -531.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.635834 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.912 local terms energy: -167.126105 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -501.917707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361605 (E_RNA) where: Base-Base interactions energy: -351.311 where: short stacking energy: -123.165 Base-Backbone interact. energy: 1.660 local terms energy: -152.711077 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -453.430166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.724502 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.324 local terms energy: -155.844687 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -44.956 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -458.368682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.368682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574697 (E_RNA) where: Base-Base interactions energy: -300.538 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.519 local terms energy: -157.517714 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -35.586 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -397.056876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.522148 (E_RNA) where: Base-Base interactions energy: -273.933 where: short stacking energy: -108.153 Base-Backbone interact. energy: 0.134 local terms energy: -123.722637 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -357.130322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.130322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.359120 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.062 local terms energy: -127.515247 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -340.325527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.325527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.404442 (E_RNA) where: Base-Base interactions energy: -211.756 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.501 local terms energy: -128.146835 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.079 (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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -298.749937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.232168 (E_RNA) where: Base-Base interactions energy: -176.601 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.362 local terms energy: -122.269566 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -10.486 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -564.950340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037802 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -157.974 Base-Backbone interact. energy: -2.237 local terms energy: -167.683722 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -518.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.428423 (E_RNA) where: Base-Base interactions energy: -349.990 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.160 local terms energy: -168.278935 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -535.282464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.526731 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -154.033 Base-Backbone interact. energy: -2.075 local terms energy: -175.061668 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.597 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -511.301089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.396777 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -128.408 Base-Backbone interact. energy: 0.989 local terms energy: -148.007659 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.096 (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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -444.489370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.701509 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.566 local terms energy: -139.803786 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -424.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945505 (E_RNA) where: Base-Base interactions energy: -275.239 where: short stacking energy: -132.076 Base-Backbone interact. energy: 1.610 local terms energy: -151.316949 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -434.348239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.348239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.674860 (E_RNA) where: Base-Base interactions energy: -293.481 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.914 local terms energy: -140.279733 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -347.625068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.082685 (E_RNA) where: Base-Base interactions energy: -224.486 where: short stacking energy: -96.005 Base-Backbone interact. energy: -1.107 local terms energy: -122.489364 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -343.797913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.797913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.936914 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.328 local terms energy: -125.290054 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -311.121188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.121188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.527281 (E_RNA) where: Base-Base interactions energy: -182.489 where: short stacking energy: -86.347 Base-Backbone interact. energy: -1.102 local terms energy: -127.936340 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -560.673073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899738 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -148.824 Base-Backbone interact. energy: 1.281 local terms energy: -170.782025 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -526.508909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835279 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.433 local terms energy: -163.230570 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -497.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995978 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.238 local terms energy: -150.392551 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -540.256103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350517 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.364 local terms energy: -164.171383 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -445.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.559702 (E_RNA) where: Base-Base interactions energy: -292.517 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.241 local terms energy: -153.802456 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -443.459649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.459649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.460074 (E_RNA) where: Base-Base interactions energy: -297.597 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.812 local terms energy: -145.051115 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -419.976204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.976204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.597448 (E_RNA) where: Base-Base interactions energy: -274.522 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.406 local terms energy: -145.669922 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -358.947241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.488894 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.281 local terms energy: -135.128103 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -313.664201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.664201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.735866 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.602 local terms energy: -118.567650 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -11.261 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -320.176703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274656 (E_RNA) where: Base-Base interactions energy: -185.472 where: short stacking energy: -81.273 Base-Backbone interact. energy: 1.081 local terms energy: -135.883640 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -548.305852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555823 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.914 local terms energy: -169.772710 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -546.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233839 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -158.067 Base-Backbone interact. energy: -1.440 local terms energy: -174.339782 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -526.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.295858 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.465 local terms energy: -160.946474 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -489.272785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.272785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490784 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.926 local terms energy: -153.197934 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -422.596886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.596886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.622393 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.220 local terms energy: -145.227353 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -445.550485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.996820 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -128.792 Base-Backbone interact. energy: -1.285 local terms energy: -139.981746 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -439.188371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.188371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.349294 (E_RNA) where: Base-Base interactions energy: -283.153 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.437 local terms energy: -155.758845 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -342.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590852 (E_RNA) where: Base-Base interactions energy: -214.207 where: short stacking energy: -102.669 Base-Backbone interact. energy: -1.552 local terms energy: -126.831544 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.077 (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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -331.150656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.150656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.255739 (E_RNA) where: Base-Base interactions energy: -212.703 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.229 local terms energy: -118.323985 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -298.085537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.085537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.453633 (E_RNA) where: Base-Base interactions energy: -172.742 where: short stacking energy: -83.141 Base-Backbone interact. energy: 1.417 local terms energy: -127.129091 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -559.746296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063042 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -146.897 Base-Backbone interact. energy: -1.175 local terms energy: -179.780329 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -563.672691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231547 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.154 local terms energy: -172.332898 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.487 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -521.911522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703361 (E_RNA) where: Base-Base interactions energy: -344.938 where: short stacking energy: -148.353 Base-Backbone interact. energy: 1.619 local terms energy: -179.384042 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -499.213393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252120 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.574 local terms energy: -161.441301 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.039 (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: 389 Temperature: 1.100000 Total energy: -448.311208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.311208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558670 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -131.233 Base-Backbone interact. energy: 0.871 local terms energy: -153.177754 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -428.789888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.929445 (E_RNA) where: Base-Base interactions energy: -278.049 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.123 local terms energy: -150.757228 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -422.624627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.624627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.756077 (E_RNA) where: Base-Base interactions energy: -274.987 where: short stacking energy: -114.191 Base-Backbone interact. energy: 0.957 local terms energy: -148.725807 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -339.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336124 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -90.473 Base-Backbone interact. energy: -0.401 local terms energy: -132.797306 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -314.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.364476 (E_RNA) where: Base-Base interactions energy: -184.585 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.305 local terms energy: -130.474134 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -336.849939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.849939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.025966 (E_RNA) where: Base-Base interactions energy: -213.459 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.488 local terms energy: -123.079821 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -565.226634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165326 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -161.437 Base-Backbone interact. energy: -2.290 local terms energy: -168.817186 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -539.018036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353188 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -144.199 Base-Backbone interact. energy: 0.192 local terms energy: -172.855471 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -535.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772743 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -159.670 Base-Backbone interact. energy: -1.069 local terms energy: -181.118677 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -51.502 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: 390 Temperature: 1.050000 Total energy: -493.430371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896140 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.371 local terms energy: -171.723205 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -44.748 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -436.017754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.026701 (E_RNA) where: Base-Base interactions energy: -278.540 where: short stacking energy: -120.805 Base-Backbone interact. energy: -1.398 local terms energy: -156.088474 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. 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: -439.594297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.594297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602943 (E_RNA) where: Base-Base interactions energy: -298.803 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.060 local terms energy: -141.739356 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.720 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -443.487997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.487997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852498 (E_RNA) where: Base-Base interactions energy: -289.740 where: short stacking energy: -122.854 Base-Backbone interact. energy: 2.781 local terms energy: -156.893600 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -360.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561867 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.099 local terms energy: -132.298519 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -330.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.202487 (E_RNA) where: Base-Base interactions energy: -206.970 where: short stacking energy: -99.164 Base-Backbone interact. energy: 1.253 local terms energy: -125.485509 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -297.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616996 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -73.576 Base-Backbone interact. energy: 0.292 local terms energy: -122.576351 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -564.243921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632704 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.903 local terms energy: -177.111489 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -559.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805151 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.073 local terms energy: -167.644666 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -511.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506877 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.159 local terms energy: -170.733362 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -463.512080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.512080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.084993 (E_RNA) where: Base-Base interactions energy: -311.453 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.320 local terms energy: -152.311233 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -434.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.501947 (E_RNA) where: Base-Base interactions energy: -283.778 where: short stacking energy: -113.666 Base-Backbone interact. energy: -1.283 local terms energy: -149.441263 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -450.439183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.472684 (E_RNA) where: Base-Base interactions energy: -301.201 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.138 local terms energy: -149.133079 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -430.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.897089 (E_RNA) where: Base-Base interactions energy: -291.124 where: short stacking energy: -119.960 Base-Backbone interact. energy: -1.171 local terms energy: -138.601228 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -355.391302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487637 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.023 local terms energy: -138.460242 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.096 (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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -345.981123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.981123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.095999 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -101.416 Base-Backbone interact. energy: 3.417 local terms energy: -125.653147 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -322.754363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754363 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -89.864 Base-Backbone interact. energy: 1.553 local terms energy: -130.560075 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -565.552278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961223 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.765 local terms energy: -174.304624 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -560.075076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416684 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -155.185 Base-Backbone interact. energy: 0.247 local terms energy: -178.341256 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -504.123736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407160 (E_RNA) where: Base-Base interactions energy: -354.541 where: short stacking energy: -147.099 Base-Backbone interact. energy: -1.097 local terms energy: -148.768273 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -467.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406048 (E_RNA) where: Base-Base interactions energy: -302.842 where: short stacking energy: -134.710 Base-Backbone interact. energy: 2.063 local terms energy: -166.626445 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -428.520108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.520108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.643879 (E_RNA) where: Base-Base interactions energy: -283.505 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.394 local terms energy: -144.744925 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -431.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.765692 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -122.804 Base-Backbone interact. energy: -1.079 local terms energy: -144.535497 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -429.128057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.228951 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -119.058 Base-Backbone interact. energy: 1.769 local terms energy: -148.944438 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -336.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984506 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.313 local terms energy: -128.862040 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -365.560906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.650847 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -96.246 Base-Backbone interact. energy: -1.195 local terms energy: -119.247518 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -339.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.868017 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -103.725 Base-Backbone interact. energy: 1.095 local terms energy: -129.867291 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -569.197470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421906 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.745 local terms energy: -166.830555 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -523.856839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.856839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.078515 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.830 local terms energy: -153.801214 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -534.100652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.100652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.639464 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.646 local terms energy: -162.431125 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -444.943654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.956413 (E_RNA) where: Base-Base interactions energy: -296.060 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.211 local terms energy: -148.685122 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -30.676 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -455.616613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.616613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.795242 (E_RNA) where: Base-Base interactions energy: -305.075 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.718 local terms energy: -150.002367 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -453.301416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.301416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408135 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.643 local terms energy: -148.277760 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -392.294754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.495852 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.398 local terms energy: -131.786006 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -28.457 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -315.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.995514 (E_RNA) where: Base-Base interactions energy: -184.085 where: short stacking energy: -89.218 Base-Backbone interact. energy: -0.647 local terms energy: -131.263704 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -314.113335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.293930 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.385 local terms energy: -124.630791 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -300.495399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.495399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.564156 (E_RNA) where: Base-Base interactions energy: -184.995 where: short stacking energy: -77.548 Base-Backbone interact. energy: -1.084 local terms energy: -114.485587 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -568.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080839 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.358 local terms energy: -169.558409 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -546.231559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367439 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -156.396 Base-Backbone interact. energy: 0.101 local terms energy: -168.507033 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -539.829253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.829253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964091 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -162.528 Base-Backbone interact. energy: -1.320 local terms energy: -172.274995 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -450.842217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.842217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.974753 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.777 local terms energy: -156.396272 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -458.003659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.003659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.357788 (E_RNA) where: Base-Base interactions energy: -308.071 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.268 local terms energy: -150.019176 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -35.775 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -442.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.350057 (E_RNA) where: Base-Base interactions energy: -302.110 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.179 local terms energy: -140.060649 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -334.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253933 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.725 local terms energy: -125.961414 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -414.155811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.448744 (E_RNA) where: Base-Base interactions energy: -283.581 where: short stacking energy: -111.242 Base-Backbone interact. energy: 5.490 local terms energy: -136.357457 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -330.522789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.522789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.904468 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.312 local terms energy: -126.263606 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -308.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919708 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.418 local terms energy: -106.943329 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -573.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563015 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -138.577 Base-Backbone interact. energy: -1.824 local terms energy: -176.032277 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -561.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638025 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -165.145 Base-Backbone interact. energy: -3.103 local terms energy: -181.621389 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -546.116042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322213 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -153.381 Base-Backbone interact. energy: -1.978 local terms energy: -169.878646 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.774 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -460.841600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.060768 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -132.826 Base-Backbone interact. energy: 1.082 local terms energy: -151.888044 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -451.280554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.660339 (E_RNA) where: Base-Base interactions energy: -305.970 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.032 local terms energy: -145.658467 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.634 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -368.176798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.176798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275605 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -98.323 Base-Backbone interact. energy: -1.004 local terms energy: -133.988223 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -414.158087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.158087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.692829 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -136.547 Base-Backbone interact. energy: 1.026 local terms energy: -137.830774 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -375.918998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509239 (E_RNA) where: Base-Base interactions energy: -255.520 where: short stacking energy: -111.383 Base-Backbone interact. energy: -1.026 local terms energy: -119.962786 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -329.350556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.506527 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.132 local terms energy: -120.265009 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -316.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.565889 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -91.717 Base-Backbone interact. energy: -1.160 local terms energy: -110.063690 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -552.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622479 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -153.550 Base-Backbone interact. energy: -1.328 local terms energy: -172.031526 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -45.799 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -553.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489376 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.503 local terms energy: -160.628817 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.534 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -536.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643414 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.348 local terms energy: -167.445645 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -465.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916716 (E_RNA) where: Base-Base interactions energy: -312.173 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.446 local terms energy: -153.297168 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -461.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455176 (E_RNA) where: Base-Base interactions energy: -306.028 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.045 local terms energy: -155.471718 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -365.193237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.193237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.386839 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -108.259 Base-Backbone interact. energy: -1.063 local terms energy: -139.386767 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -400.137188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.137188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.870682 (E_RNA) where: Base-Base interactions energy: -263.340 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.318 local terms energy: -137.213132 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -378.753125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.753125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031338 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.438 local terms energy: -117.755268 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -23.502 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -329.195971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.195971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.485121 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -103.840 Base-Backbone interact. energy: -1.591 local terms energy: -127.564215 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -26.540 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -297.717108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.717108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166032 (E_RNA) where: Base-Base interactions energy: -188.291 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.724 local terms energy: -109.151794 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -561.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583110 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.871 local terms energy: -175.788988 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -563.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122274 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -165.360 Base-Backbone interact. energy: 0.088 local terms energy: -181.677333 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -541.946683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.946683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619016 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -150.256 Base-Backbone interact. energy: -2.014 local terms energy: -166.493435 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -485.410980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.410980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824416 (E_RNA) where: Base-Base interactions energy: -328.196 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.212 local terms energy: -157.416204 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -459.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580475 (E_RNA) where: Base-Base interactions energy: -303.975 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.161 local terms energy: -156.445195 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -428.091997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.091997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195273 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.191 local terms energy: -152.817643 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.103 (S_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: 397 Temperature: 1.200000 Total energy: -342.370994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.370994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.846060 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.528 local terms energy: -144.759667 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -410.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.300432 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -102.770 Base-Backbone interact. energy: -0.205 local terms energy: -142.212282 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -313.366390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.545348 (E_RNA) where: Base-Base interactions energy: -187.770 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.705 local terms energy: -125.070217 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -314.291511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.291511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.615212 (E_RNA) where: Base-Base interactions energy: -187.596 where: short stacking energy: -88.440 Base-Backbone interact. energy: -1.419 local terms energy: -125.600294 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -19.782 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -574.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223508 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.480 local terms energy: -181.645683 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -550.866709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084832 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -148.086 Base-Backbone interact. energy: -1.958 local terms energy: -168.746538 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -543.971518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282315 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.845 local terms energy: -166.554001 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.946 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -462.845630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.845630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.968950 (E_RNA) where: Base-Base interactions energy: -315.482 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.388 local terms energy: -147.098358 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -451.158336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.158336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.381132 (E_RNA) where: Base-Base interactions energy: -298.050 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.229 local terms energy: -153.102228 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -446.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.040571 (E_RNA) where: Base-Base interactions energy: -308.699 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.502 local terms energy: -137.839733 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -422.375119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.375119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.684249 (E_RNA) where: Base-Base interactions energy: -282.079 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.726 local terms energy: -139.878974 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -347.867165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.867165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990597 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.811 local terms energy: -127.396872 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -352.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.386134 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.108 local terms energy: -135.523891 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -327.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.146587 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.355 local terms energy: -124.414461 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -558.318920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547131 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -174.171 Base-Backbone interact. energy: -1.022 local terms energy: -174.904112 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -567.137477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498892 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.476 local terms energy: -175.823922 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -551.400770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432718 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.432 local terms energy: -175.026227 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -473.159633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617033 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -135.810 Base-Backbone interact. energy: 2.485 local terms energy: -159.822274 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.839 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -465.199053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.448035 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -135.987 Base-Backbone interact. energy: 0.255 local terms energy: -157.847237 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -439.976543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.976543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.016311 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.449 local terms energy: -150.312003 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -446.983729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.412215 (E_RNA) where: Base-Base interactions energy: -296.659 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.370 local terms energy: -150.384033 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -349.482263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.507428 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.036 local terms energy: -126.822139 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -334.249344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.322162 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -96.347 Base-Backbone interact. energy: 0.702 local terms energy: -116.160623 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -24.113 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -298.915297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.915297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.150864 (E_RNA) where: Base-Base interactions energy: -187.530 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.440 local terms energy: -111.180918 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -560.346024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744019 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.185 local terms energy: -173.618162 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -558.870789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088885 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -143.698 Base-Backbone interact. energy: -2.511 local terms energy: -177.299049 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -533.929596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.415878 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.079 local terms energy: -170.691254 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -454.819483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.819483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.038421 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -123.457 Base-Backbone interact. energy: -0.407 local terms energy: -152.813318 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -444.372163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.372163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.511440 (E_RNA) where: Base-Base interactions energy: -283.218 where: short stacking energy: -120.325 Base-Backbone interact. energy: 0.313 local terms energy: -161.606485 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -445.534034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.534034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.688691 (E_RNA) where: Base-Base interactions energy: -302.241 where: short stacking energy: -129.264 Base-Backbone interact. energy: 0.818 local terms energy: -144.265559 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -424.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.474612 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.163 local terms energy: -150.086154 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -332.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963600 (E_RNA) where: Base-Base interactions energy: -219.537 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.744 local terms energy: -113.682762 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -366.607143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.607143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.813267 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -106.828 Base-Backbone interact. energy: -0.401 local terms energy: -134.381829 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -30.650 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -319.215528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.241250 (E_RNA) where: Base-Base interactions energy: -185.307 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.171 local terms energy: -133.763099 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -562.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915422 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.935 local terms energy: -172.246063 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -45.843 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -547.336638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696636 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -152.548 Base-Backbone interact. energy: -1.257 local terms energy: -185.841871 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.358 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -539.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528538 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -143.585 Base-Backbone interact. energy: -1.473 local terms energy: -172.741514 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.701 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -466.271609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.271609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.439761 (E_RNA) where: Base-Base interactions energy: -308.620 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.985 local terms energy: -156.835078 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -448.107837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.107837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.052761 (E_RNA) where: Base-Base interactions energy: -292.221 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.314 local terms energy: -156.517656 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -33.876 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -450.313516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.313516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.406000 (E_RNA) where: Base-Base interactions energy: -297.390 where: short stacking energy: -129.130 Base-Backbone interact. energy: -1.361 local terms energy: -151.655432 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -419.523781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.523781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.437932 (E_RNA) where: Base-Base interactions energy: -275.613 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.095 local terms energy: -144.729328 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.547 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -328.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.973066 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.899 local terms energy: -136.482835 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -350.317371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.317371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.465747 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.271 local terms energy: -131.170454 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -307.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.740930 (E_RNA) where: Base-Base interactions energy: -190.117 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.141 local terms energy: -117.482597 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.038 (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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -564.865947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145931 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.537 local terms energy: -170.153686 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -549.567278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.742208 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.518 local terms energy: -177.655447 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -547.113247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616388 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.369 local terms energy: -166.217760 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -465.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.331370 (E_RNA) where: Base-Base interactions energy: -304.911 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.260 local terms energy: -160.160100 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -464.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510815 (E_RNA) where: Base-Base interactions energy: -311.359 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.121 local terms energy: -154.030617 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -446.235039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.235039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660753 (E_RNA) where: Base-Base interactions energy: -299.190 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.123 local terms energy: -147.347502 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -44.699 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -412.302855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.302855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531805 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -121.270 Base-Backbone interact. energy: 0.718 local terms energy: -139.260201 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -314.656524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800582 (E_RNA) where: Base-Base interactions energy: -202.700 where: short stacking energy: -107.927 Base-Backbone interact. energy: 0.562 local terms energy: -112.662472 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -325.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655139 (E_RNA) where: Base-Base interactions energy: -204.078 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.747 local terms energy: -120.830245 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -358.592787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.265714 (E_RNA) where: Base-Base interactions energy: -229.877 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.255 local terms energy: -129.133869 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -27.155 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -551.613330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.613330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.889613 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.342 local terms energy: -168.472357 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -548.020465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085756 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.579 local terms energy: -178.353463 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.065 (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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -535.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.755141 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.269 local terms energy: -166.212818 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -455.709743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.448446 (E_RNA) where: Base-Base interactions energy: -308.348 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.239 local terms energy: -147.860878 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -31.042 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -462.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.043427 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.365 local terms energy: -156.657961 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -34.941 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -435.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.987539 (E_RNA) where: Base-Base interactions energy: -284.268 where: short stacking energy: -121.755 Base-Backbone interact. energy: -0.275 local terms energy: -151.444715 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -406.209492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.209492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806978 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -121.354 Base-Backbone interact. energy: -1.083 local terms energy: -131.978008 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -346.192973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.192973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.309261 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.298 local terms energy: -141.822830 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -18.519 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -319.579022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.579022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.733423 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.029 local terms energy: -118.987802 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -315.828593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.828593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473700 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -83.213 Base-Backbone interact. energy: -1.364 local terms energy: -120.010154 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -17.793 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -573.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587522 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -158.554 Base-Backbone interact. energy: -1.675 local terms energy: -165.029055 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -45.937 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -542.602686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121609 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.004 local terms energy: -174.289562 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -523.012187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.104322 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.105 local terms energy: -163.768556 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -461.738098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971802 (E_RNA) where: Base-Base interactions energy: -303.564 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.301 local terms energy: -158.106633 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -444.101254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.353055 (E_RNA) where: Base-Base interactions energy: -297.783 where: short stacking energy: -138.121 Base-Backbone interact. energy: 0.855 local terms energy: -147.425071 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -419.023569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.332029 (E_RNA) where: Base-Base interactions energy: -269.859 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.329 local terms energy: -149.143726 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -417.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.190580 (E_RNA) where: Base-Base interactions energy: -278.422 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.818 local terms energy: -138.950009 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -328.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.802946 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -104.520 Base-Backbone interact. energy: 0.196 local terms energy: -127.244912 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -343.626064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.626064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.902392 (E_RNA) where: Base-Base interactions energy: -219.686 where: short stacking energy: -93.097 Base-Backbone interact. energy: 0.311 local terms energy: -124.527801 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -321.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.394938 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -96.608 Base-Backbone interact. energy: 0.051 local terms energy: -123.074221 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -563.457044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685871 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -162.643 Base-Backbone interact. energy: -1.431 local terms energy: -165.772082 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -543.908152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281802 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.955 local terms energy: -182.231780 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -546.905344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.032242 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.515 local terms energy: -170.501570 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -466.719402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.719402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355287 (E_RNA) where: Base-Base interactions energy: -309.196 where: short stacking energy: -135.227 Base-Backbone interact. energy: 0.152 local terms energy: -158.311084 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -440.861271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.134950 (E_RNA) where: Base-Base interactions energy: -285.305 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.111 local terms energy: -155.718667 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -433.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113355 (E_RNA) where: Base-Base interactions energy: -290.404 where: short stacking energy: -120.569 Base-Backbone interact. energy: -1.014 local terms energy: -142.696056 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -441.645876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.645876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.839753 (E_RNA) where: Base-Base interactions energy: -277.292 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.634 local terms energy: -163.914235 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -311.810450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.991248 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.152 local terms energy: -114.016393 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -23.277 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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -312.178607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512342 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.164 local terms energy: -116.180244 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -313.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.438921 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.233 local terms energy: -129.980116 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -570.079385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326829 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.435 local terms energy: -173.979220 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -559.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343001 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.726 local terms energy: -169.940447 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -42.946 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -544.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549432 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.624 local terms energy: -164.811719 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.345 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -472.192184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.564860 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.280 local terms energy: -158.766654 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -451.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.504841 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.133 local terms energy: -152.426508 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -426.632468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.348987 (E_RNA) where: Base-Base interactions energy: -288.049 where: short stacking energy: -126.529 Base-Backbone interact. energy: -1.089 local terms energy: -138.211488 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.123 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -425.913824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.913824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.061277 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.232 local terms energy: -135.507037 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -321.948514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.948514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461360 (E_RNA) where: Base-Base interactions energy: -196.409 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.236 local terms energy: -125.816579 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -331.983793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.983793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.010779 (E_RNA) where: Base-Base interactions energy: -203.858 where: short stacking energy: -96.284 Base-Backbone interact. energy: 1.815 local terms energy: -129.968104 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -304.261929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.261929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.271946 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.939 local terms energy: -112.455323 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.010 (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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -576.461624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815919 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -173.986 Base-Backbone interact. energy: -1.380 local terms energy: -187.238372 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -50.850 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -545.778574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973743 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.809 local terms energy: -167.753381 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -534.597067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680555 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.176 local terms energy: -158.905019 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.083 (S_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: 407 Temperature: 1.050000 Total energy: -474.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.997125 (E_RNA) where: Base-Base interactions energy: -306.281 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.353 local terms energy: -168.363231 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -460.463595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.463595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741928 (E_RNA) where: Base-Base interactions energy: -298.937 where: short stacking energy: -133.423 Base-Backbone interact. energy: -1.385 local terms energy: -160.419798 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -450.264410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.199439 (E_RNA) where: Base-Base interactions energy: -304.956 where: short stacking energy: -124.348 Base-Backbone interact. energy: -2.421 local terms energy: -143.823012 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -36.540 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -436.153771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.153771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.211676 (E_RNA) where: Base-Base interactions energy: -283.396 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.373 local terms energy: -152.443169 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -332.929171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.988116 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -95.363 Base-Backbone interact. energy: 1.647 local terms energy: -141.301938 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -324.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.797751 (E_RNA) where: Base-Base interactions energy: -211.508 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.291 local terms energy: -112.997980 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -294.932899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.158071 (E_RNA) where: Base-Base interactions energy: -177.431 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.735 local terms energy: -116.991675 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -14.877 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -565.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863874 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -166.191 Base-Backbone interact. energy: -1.272 local terms energy: -175.569451 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -534.937452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979709 (E_RNA) where: Base-Base interactions energy: -356.616 where: short stacking energy: -155.656 Base-Backbone interact. energy: 0.540 local terms energy: -178.904056 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906018 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -141.769 Base-Backbone interact. energy: -1.607 local terms energy: -173.318795 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -467.804763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.804763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.040025 (E_RNA) where: Base-Base interactions energy: -301.114 where: short stacking energy: -143.977 Base-Backbone interact. energy: 1.171 local terms energy: -168.097339 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -453.449044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.449044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855170 (E_RNA) where: Base-Base interactions energy: -304.008 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.184 local terms energy: -149.662909 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -448.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.996047 (E_RNA) where: Base-Base interactions energy: -289.367 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.845 local terms energy: -158.783928 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -418.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.321012 (E_RNA) where: Base-Base interactions energy: -288.586 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.211 local terms energy: -129.523570 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -325.358132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788264 (E_RNA) where: Base-Base interactions energy: -201.512 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.946 local terms energy: -123.330460 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -23.363 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -312.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.261012 (E_RNA) where: Base-Base interactions energy: -201.247 where: short stacking energy: -88.494 Base-Backbone interact. energy: 1.810 local terms energy: -113.823588 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -308.183668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.183668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.445978 (E_RNA) where: Base-Base interactions energy: -184.873 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.753 local terms energy: -122.819619 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -575.706727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530333 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -165.970 Base-Backbone interact. energy: -1.759 local terms energy: -186.408277 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -550.097118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975722 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.684 local terms energy: -163.520524 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -529.894340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159727 (E_RNA) where: Base-Base interactions energy: -349.055 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.145 local terms energy: -180.960398 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.179 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -483.771352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822550 (E_RNA) where: Base-Base interactions energy: -316.731 where: short stacking energy: -147.281 Base-Backbone interact. energy: 1.489 local terms energy: -169.580513 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -469.913014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.934456 (E_RNA) where: Base-Base interactions energy: -310.267 where: short stacking energy: -151.333 Base-Backbone interact. energy: -1.101 local terms energy: -158.567158 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.021 (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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -444.778065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.051788 (E_RNA) where: Base-Base interactions energy: -303.304 where: short stacking energy: -132.365 Base-Backbone interact. energy: -1.962 local terms energy: -139.785950 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -407.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455007 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.075 local terms energy: -135.772809 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -352.569099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999070 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -100.357 Base-Backbone interact. energy: -1.575 local terms energy: -122.687994 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -24.360 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -309.337296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.337296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654096 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -97.598 Base-Backbone interact. energy: 1.189 local terms energy: -116.872693 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -305.508071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.508071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.601564 (E_RNA) where: Base-Base interactions energy: -180.124 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.325 local terms energy: -125.152991 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -533.856746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.384792 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.302 local terms energy: -164.716835 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.524 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -555.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885730 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.366 local terms energy: -172.425467 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -508.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.565945 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -157.821 Base-Backbone interact. energy: 0.151 local terms energy: -153.195766 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -463.749200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.189496 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.308 local terms energy: -158.463332 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -456.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.270625 (E_RNA) where: Base-Base interactions energy: -305.099 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.224 local terms energy: -150.948005 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.041 (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: 410 Temperature: 1.150000 Total energy: -434.379910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.379910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784703 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.198 local terms energy: -146.015654 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -428.693729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.693729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.746661 (E_RNA) where: Base-Base interactions energy: -286.422 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.144 local terms energy: -142.180693 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -366.802800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.802800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416005 (E_RNA) where: Base-Base interactions energy: -236.204 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.170 local terms energy: -131.041977 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -304.820357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112054 (E_RNA) where: Base-Base interactions energy: -180.206 where: short stacking energy: -79.320 Base-Backbone interact. energy: -1.617 local terms energy: -123.289027 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -296.924789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.924789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.100816 (E_RNA) where: Base-Base interactions energy: -182.742 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.333 local terms energy: -114.026311 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -550.775105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883008 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.916 local terms energy: -161.213510 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -541.455581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539388 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.598 local terms energy: -163.667787 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -40.934 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -522.008092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272476 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.232 local terms energy: -162.696935 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -472.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685642 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.902 local terms energy: -152.033210 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -463.891924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232907 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.084 local terms energy: -170.083298 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.407 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -452.512666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.512666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840887 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.376 local terms energy: -162.842968 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -33.946 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -453.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368931 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -134.491 Base-Backbone interact. energy: 1.782 local terms energy: -140.121414 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -36.069 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -359.728180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.283362 (E_RNA) where: Base-Base interactions energy: -236.823 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.311 local terms energy: -123.148974 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -317.394935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.394935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.683559 (E_RNA) where: Base-Base interactions energy: -199.711 where: short stacking energy: -94.778 Base-Backbone interact. energy: -1.123 local terms energy: -116.849801 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -10.581 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -302.135307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247299 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -91.606 Base-Backbone interact. energy: 0.038 local terms energy: -117.870470 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -567.373678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628975 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -142.009 Base-Backbone interact. energy: -1.009 local terms energy: -170.431765 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -551.297273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700758 (E_RNA) where: Base-Base interactions energy: -362.549 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.476 local terms energy: -188.675725 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.192 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -521.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939158 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.139 local terms energy: -164.311441 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -489.612717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730756 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.235 local terms energy: -167.985744 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -461.433897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.820450 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.531 local terms energy: -159.740823 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -39.469 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -451.398678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.976668 (E_RNA) where: Base-Base interactions energy: -306.334 where: short stacking energy: -128.245 Base-Backbone interact. energy: 0.221 local terms energy: -145.863791 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -382.028579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.028579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165923 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.656 local terms energy: -124.514263 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -394.896294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.896294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.122803 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -116.043 Base-Backbone interact. energy: 0.199 local terms energy: -140.370708 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -23.091 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -310.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.526214 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -95.743 Base-Backbone interact. energy: 2.703 local terms energy: -124.339483 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.065 (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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -302.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.733310 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.159 local terms energy: -122.759310 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -562.563581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252712 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -152.548 Base-Backbone interact. energy: -1.247 local terms energy: -181.551561 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -524.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.313833 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.413 local terms energy: -158.892543 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -529.621302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.284354 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.371 local terms energy: -166.645196 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.428 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -484.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040867 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.499 local terms energy: -148.706644 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.928 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -468.940617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.940617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218972 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -137.097 Base-Backbone interact. energy: 0.317 local terms energy: -158.495154 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -451.026507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.026507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.699749 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.127 local terms energy: -142.283856 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -36.279 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -399.787678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.912098 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -114.509 Base-Backbone interact. energy: -1.410 local terms energy: -152.254546 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -366.289150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357786 (E_RNA) where: Base-Base interactions energy: -218.226 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.424 local terms energy: -147.708230 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -415.837284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.837284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.051438 (E_RNA) where: Base-Base interactions energy: -283.442 where: short stacking energy: -122.696 Base-Backbone interact. energy: -0.121 local terms energy: -132.488678 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -285.819837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.819837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.953692 (E_RNA) where: Base-Base interactions energy: -183.290 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.260 local terms energy: -102.403309 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -566.012718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061646 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -141.001 Base-Backbone interact. energy: -1.696 local terms energy: -174.134094 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -539.415810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.050185 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -150.297 Base-Backbone interact. energy: -1.760 local terms energy: -172.601390 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -537.011366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.083185 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -149.902 Base-Backbone interact. energy: -1.174 local terms energy: -170.247365 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -43.923 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -493.106756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209755 (E_RNA) where: Base-Base interactions energy: -334.659 where: short stacking energy: -144.594 Base-Backbone interact. energy: 0.044 local terms energy: -158.594537 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -448.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862286 (E_RNA) where: Base-Base interactions energy: -289.511 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.021 local terms energy: -160.330730 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -445.663732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.663732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.746255 (E_RNA) where: Base-Base interactions energy: -306.217 where: short stacking energy: -139.952 Base-Backbone interact. energy: 1.257 local terms energy: -140.785976 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -397.318098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.511185 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.810 local terms energy: -130.377906 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -26.367 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -371.956900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.956900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.083034 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.360 local terms energy: -145.686215 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.126 (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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -399.227830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.227830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238409 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.527 local terms energy: -131.532345 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -302.764974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.215635 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -84.854 Base-Backbone interact. energy: -1.667 local terms energy: -111.243443 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -15.694 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -579.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175615 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -148.261 Base-Backbone interact. energy: 0.081 local terms energy: -170.755017 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.201 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -542.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898396 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.904 local terms energy: -168.838531 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -529.759128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.759128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291153 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.118 local terms energy: -171.740688 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -470.987786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.031815 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.067 local terms energy: -166.651111 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.044 (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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -488.666741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.666741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.217378 (E_RNA) where: Base-Base interactions energy: -319.136 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.344 local terms energy: -169.736933 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -370.007116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062172 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.558 local terms energy: -130.491590 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -402.439066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.439066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.756538 (E_RNA) where: Base-Base interactions energy: -272.294 where: short stacking energy: -107.745 Base-Backbone interact. energy: -1.236 local terms energy: -129.226493 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -403.157471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.157471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.482730 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.946 local terms energy: -139.503020 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -364.874065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.883741 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -114.520 Base-Backbone interact. energy: 3.040 local terms energy: -133.649839 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.010 (S_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: 415 Temperature: 1.350000 Total energy: -334.998769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.998769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.218004 (E_RNA) where: Base-Base interactions energy: -205.599 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.538 local terms energy: -129.080495 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -570.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079272 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -151.648 Base-Backbone interact. energy: -1.182 local terms energy: -171.914552 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -44.218 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -545.056254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089113 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -159.605 Base-Backbone interact. energy: 0.072 local terms energy: -177.474898 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.033 (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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -521.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667200 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.949 local terms energy: -168.819840 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -463.374353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835100 (E_RNA) where: Base-Base interactions energy: -306.147 where: short stacking energy: -139.293 Base-Backbone interact. energy: 1.256 local terms energy: -158.943849 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -42.501 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -471.541406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990319 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.261 local terms energy: -142.613463 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -384.183623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.294487 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -110.798 Base-Backbone interact. energy: 0.085 local terms energy: -155.805418 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -406.512247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.512247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.587533 (E_RNA) where: Base-Base interactions energy: -271.405 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.086 local terms energy: -135.097031 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.075 (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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -404.254508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.254508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495614 (E_RNA) where: Base-Base interactions energy: -279.785 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.339 local terms energy: -124.372219 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -325.960647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.095058 (E_RNA) where: Base-Base interactions energy: -210.007 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.064 local terms energy: -116.024121 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -295.813245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318367 (E_RNA) where: Base-Base interactions energy: -166.750 where: short stacking energy: -75.889 Base-Backbone interact. energy: 0.664 local terms energy: -130.232609 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -550.387366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465062 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.346 local terms energy: -164.050784 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -536.049517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.049517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779792 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.200 local terms energy: -171.527051 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -518.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187012 (E_RNA) where: Base-Base interactions energy: -363.188 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.422 local terms energy: -155.576926 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -41.548 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -477.788106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.838577 (E_RNA) where: Base-Base interactions energy: -307.315 where: short stacking energy: -148.290 Base-Backbone interact. energy: 0.245 local terms energy: -170.767879 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -461.384396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573502 (E_RNA) where: Base-Base interactions energy: -312.022 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.088 local terms energy: -149.463712 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -40.575 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -446.943169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.943169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054075 (E_RNA) where: Base-Base interactions energy: -293.504 where: short stacking energy: -138.645 Base-Backbone interact. energy: -1.344 local terms energy: -152.206070 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -363.670452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.670452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873103 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -110.105 Base-Backbone interact. energy: 0.289 local terms energy: -132.904137 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -419.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329499 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.790 local terms energy: -150.128496 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -324.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483489 (E_RNA) where: Base-Base interactions energy: -185.017 where: short stacking energy: -91.899 Base-Backbone interact. energy: -1.467 local terms energy: -137.999344 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.165 (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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -325.228417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.466393 (E_RNA) where: Base-Base interactions energy: -193.814 where: short stacking energy: -86.031 Base-Backbone interact. energy: -1.206 local terms energy: -130.446324 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -566.506733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235660 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -164.194 Base-Backbone interact. energy: -1.607 local terms energy: -182.641063 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.221 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -562.164827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760196 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -152.339 Base-Backbone interact. energy: -1.798 local terms energy: -180.547219 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -49.676 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -536.176712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104530 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -155.402 Base-Backbone interact. energy: -2.662 local terms energy: -173.858137 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.934 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -460.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813028 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.714 local terms energy: -154.683689 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -455.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.894031 (E_RNA) where: Base-Base interactions energy: -302.209 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.935 local terms energy: -152.750028 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -417.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.816998 (E_RNA) where: Base-Base interactions energy: -277.308 where: short stacking energy: -123.277 Base-Backbone interact. energy: -0.975 local terms energy: -139.534382 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -404.308240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569904 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.050 local terms energy: -139.759227 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -365.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468324 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.295 local terms energy: -130.580317 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.410 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -318.643071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.643071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756055 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.174 local terms energy: -117.102983 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -302.827334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.827334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.971628 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -85.060 Base-Backbone interact. energy: 2.135 local terms energy: -114.455896 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -553.092173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689774 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -149.225 Base-Backbone interact. energy: -2.808 local terms energy: -175.560922 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -551.076135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.526696 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -151.629 Base-Backbone interact. energy: -1.702 local terms energy: -167.430318 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.503 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: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -531.463340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882023 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.484 local terms energy: -171.015411 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -466.153144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.153144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.508713 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.596 local terms energy: -155.115450 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -37.858 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: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -454.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.366818 (E_RNA) where: Base-Base interactions energy: -302.886 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.224 local terms energy: -152.256851 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -34.468 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -435.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.500459 (E_RNA) where: Base-Base interactions energy: -289.853 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.144 local terms energy: -145.503723 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -402.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.856546 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -114.785 Base-Backbone interact. energy: -1.151 local terms energy: -140.940924 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -351.626682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.626682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727671 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.279 local terms energy: -130.799567 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -321.831022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.306628 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -97.996 Base-Backbone interact. energy: 0.451 local terms energy: -124.732655 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -309.629704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.629704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.691727 (E_RNA) where: Base-Base interactions energy: -186.679 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.334 local terms energy: -122.678303 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.062 (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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -580.667435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319683 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -149.149 Base-Backbone interact. energy: -2.058 local terms energy: -182.995465 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -549.666480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378643 (E_RNA) where: Base-Base interactions energy: -368.307 where: short stacking energy: -154.386 Base-Backbone interact. energy: -2.884 local terms energy: -179.187557 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.635 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -534.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794551 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.492 local terms energy: -171.059314 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.616 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -459.180619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.983085 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.337 local terms energy: -161.352716 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -39.241 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -460.774713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774713 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.090 local terms energy: -156.374523 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -417.876043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.876043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.048886 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -134.800 Base-Backbone interact. energy: -1.146 local terms energy: -141.456716 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -399.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.643394 (E_RNA) where: Base-Base interactions energy: -281.628 where: short stacking energy: -101.361 Base-Backbone interact. energy: 1.906 local terms energy: -120.921662 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -346.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244692 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -100.021 Base-Backbone interact. energy: 1.636 local terms energy: -139.165279 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -315.295628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.657629 (E_RNA) where: Base-Base interactions energy: -198.851 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.490 local terms energy: -116.316435 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -305.290416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.290416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422634 (E_RNA) where: Base-Base interactions energy: -180.896 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.208 local terms energy: -124.319201 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -16.387 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -568.262296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518497 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.896 local terms energy: -182.487734 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -536.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356269 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -160.667 Base-Backbone interact. energy: -1.073 local terms energy: -173.242676 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -521.681542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303517 (E_RNA) where: Base-Base interactions energy: -352.300 where: short stacking energy: -152.746 Base-Backbone interact. energy: -1.115 local terms energy: -168.888715 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.417 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -444.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.222820 (E_RNA) where: Base-Base interactions energy: -284.683 where: short stacking energy: -132.734 Base-Backbone interact. energy: 0.523 local terms energy: -160.062384 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -33.813 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -447.780246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.780246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.355124 (E_RNA) where: Base-Base interactions energy: -298.234 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.430 local terms energy: -149.691614 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -425.561638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.561638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.771213 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -117.580 Base-Backbone interact. energy: -1.199 local terms energy: -124.925932 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -396.048682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.048682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.353856 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.188 local terms energy: -131.967812 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -26.329 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -346.630493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.630493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.778376 (E_RNA) where: Base-Base interactions energy: -215.169 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.052 local terms energy: -131.558004 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -315.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068920 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -91.573 Base-Backbone interact. energy: 1.763 local terms energy: -115.238733 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.002 (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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -310.417977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.417977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.792104 (E_RNA) where: Base-Base interactions energy: -200.594 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.266 local terms energy: -109.932213 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -566.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147737 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -156.635 Base-Backbone interact. energy: 0.588 local terms energy: -176.380971 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -547.021279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.021279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182571 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.381 local terms energy: -170.443478 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -535.126955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.488078 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -150.658 Base-Backbone interact. energy: -1.514 local terms energy: -174.103463 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -46.252 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -434.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.563272 (E_RNA) where: Base-Base interactions energy: -290.726 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.273 local terms energy: -143.564437 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -444.837691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.837691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.260869 (E_RNA) where: Base-Base interactions energy: -285.118 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.298 local terms energy: -159.844990 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -417.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910530 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -123.876 Base-Backbone interact. energy: -1.132 local terms energy: -132.462570 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -387.501042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.501042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733500 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.650 local terms energy: -143.187358 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -348.607182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630639 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -106.145 Base-Backbone interact. energy: 2.928 local terms energy: -124.606322 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.023 (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: 422 Temperature: 1.300000 Total energy: -338.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722760 (E_RNA) where: Base-Base interactions energy: -215.506 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.512 local terms energy: -122.704409 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -304.989719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.989719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.576236 (E_RNA) where: Base-Base interactions energy: -186.731 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.573 local terms energy: -118.271851 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -18.209 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -578.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329187 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.553 local terms energy: -181.103825 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -51.468 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -532.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.504973 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.834 local terms energy: -173.317647 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -508.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543202 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.106 local terms energy: -159.622656 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.149 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -493.991035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.991035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970157 (E_RNA) where: Base-Base interactions energy: -335.351 where: short stacking energy: -152.699 Base-Backbone interact. energy: 0.135 local terms energy: -159.754284 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.763 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -465.235962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.235962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334767 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.082 local terms energy: -164.285326 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -392.000942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623934 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.806 local terms energy: -141.907910 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -377.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.838571 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.390 local terms energy: -137.701121 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -342.866643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.866643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712504 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -89.879 Base-Backbone interact. energy: 0.693 local terms energy: -125.541610 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -324.760409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.760409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849425 (E_RNA) where: Base-Base interactions energy: -203.915 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.672 local terms energy: -120.262548 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -327.022482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.221215 (E_RNA) where: Base-Base interactions energy: -212.038 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.181 local terms energy: -115.001761 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -570.498365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696471 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.926 local terms energy: -178.704973 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -522.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781097 (E_RNA) where: Base-Base interactions energy: -353.121 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.804 local terms energy: -168.855694 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -516.927081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.927081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494292 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.048 local terms energy: -151.821384 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -523.990365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151259 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.328 local terms energy: -173.001873 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -451.834894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.772454 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.517 local terms energy: -156.038268 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -405.732408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019562 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.139 local terms energy: -144.045742 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -408.754431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.754431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.006066 (E_RNA) where: Base-Base interactions energy: -264.408 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.872 local terms energy: -143.726480 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -29.456 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -340.134457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.134457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.374341 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -88.991 Base-Backbone interact. energy: -1.669 local terms energy: -127.875163 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -356.235889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774294 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.139 local terms energy: -121.787936 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -302.166076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.166076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.238012 (E_RNA) where: Base-Base interactions energy: -180.739 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.727 local terms energy: -120.771854 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -566.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.290945 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.825 local terms energy: -179.709378 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -539.222115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599353 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.827 local terms energy: -170.409959 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -528.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569065 (E_RNA) where: Base-Base interactions energy: -360.352 where: short stacking energy: -154.496 Base-Backbone interact. energy: 0.217 local terms energy: -168.434288 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -521.983707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471338 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.021 local terms energy: -168.637320 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -48.435 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -457.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968736 (E_RNA) where: Base-Base interactions energy: -291.476 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.441 local terms energy: -166.051905 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -38.599 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -401.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.899132 (E_RNA) where: Base-Base interactions energy: -256.474 where: short stacking energy: -118.764 Base-Backbone interact. energy: -1.342 local terms energy: -144.083416 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -431.211863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.211863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858983 (E_RNA) where: Base-Base interactions energy: -284.241 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.107 local terms energy: -147.511583 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -41.233 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -362.265178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.265178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271092 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.365 local terms energy: -131.709031 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -335.160215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.160215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.291250 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -103.271 Base-Backbone interact. energy: -2.019 local terms energy: -129.564916 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -329.967550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402574 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.040 local terms energy: -109.713112 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -557.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615536 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -169.058 Base-Backbone interact. energy: -1.115 local terms energy: -181.468221 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -550.368355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580243 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.575 local terms energy: -160.730830 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -523.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.103531 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -157.910 Base-Backbone interact. energy: -1.585 local terms energy: -161.295458 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -50.610 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -496.994045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.317594 (E_RNA) where: Base-Base interactions energy: -335.063 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.466 local terms energy: -161.788891 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -40.018 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -459.983952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260889 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.376 local terms energy: -156.150371 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -42.245 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -384.968304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.968304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.668753 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.138 local terms energy: -144.670864 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -426.884503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.884503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972144 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -125.335 Base-Backbone interact. energy: 0.703 local terms energy: -148.654379 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -357.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.626798 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -107.424 Base-Backbone interact. energy: 2.475 local terms energy: -128.719389 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -21.127 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -314.784769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.784769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.036777 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.686 local terms energy: -109.704267 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -17.993 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -301.165298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.165298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.419184 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.841 local terms energy: -109.165249 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -559.013320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295077 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.639 local terms energy: -166.388118 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -538.794176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.153246 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.029 local terms energy: -178.416918 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -548.391266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708102 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -151.640 Base-Backbone interact. energy: -1.186 local terms energy: -158.856506 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -508.700387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203300 (E_RNA) where: Base-Base interactions energy: -348.828 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.801 local terms energy: -159.574784 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -444.449568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.449568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594380 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.471 local terms energy: -146.350338 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -430.715463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.745743 (E_RNA) where: Base-Base interactions energy: -270.209 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.232 local terms energy: -160.304598 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -361.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.488430 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -102.932 Base-Backbone interact. energy: 0.052 local terms energy: -132.978612 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -353.047572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.273420 (E_RNA) where: Base-Base interactions energy: -221.047 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.029 local terms energy: -132.197649 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -319.203340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.203340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.232658 (E_RNA) where: Base-Base interactions energy: -196.224 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.318 local terms energy: -122.691366 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.029 (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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -308.869323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.869323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.961770 (E_RNA) where: Base-Base interactions energy: -187.740 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.274 local terms energy: -120.947451 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -571.084621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125263 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -168.727 Base-Backbone interact. energy: -1.052 local terms energy: -189.568657 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -535.043100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214948 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -145.330 Base-Backbone interact. energy: 0.119 local terms energy: -164.710800 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -533.311093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.311093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479401 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.770 local terms energy: -165.983732 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -520.509653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.785229 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.325 local terms energy: -172.159272 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -453.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.957805 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.818 local terms energy: -159.092331 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -419.657345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707791 (E_RNA) where: Base-Base interactions energy: -280.947 where: short stacking energy: -132.352 Base-Backbone interact. energy: 0.015 local terms energy: -138.775787 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -375.927088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.927088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655018 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.687 local terms energy: -151.016655 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -349.222330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.222330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.382966 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -96.715 Base-Backbone interact. energy: -1.186 local terms energy: -126.106534 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -310.550090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.550090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.569535 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.398 local terms energy: -108.924404 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.019 (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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -323.699322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.699322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.829604 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -96.545 Base-Backbone interact. energy: 2.313 local terms energy: -101.142844 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -549.471668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713289 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -162.067 Base-Backbone interact. energy: 0.982 local terms energy: -175.509829 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -528.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618015 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -151.226 Base-Backbone interact. energy: 0.289 local terms energy: -166.433818 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -553.720821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982141 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.064 local terms energy: -158.134869 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -528.315974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.315974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725231 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -159.470 Base-Backbone interact. energy: -1.051 local terms energy: -153.196866 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -452.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618132 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.810 local terms energy: -157.800139 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -428.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.331143 (E_RNA) where: Base-Base interactions energy: -278.342 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.258 local terms energy: -149.730308 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -397.936298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.936298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.992571 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.502 local terms energy: -139.987342 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -349.316010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.316010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.316010 (E_RNA) where: Base-Base interactions energy: -222.379 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.524 local terms energy: -126.413476 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -312.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056451 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.924 local terms energy: -118.547938 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -313.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.564568 (E_RNA) where: Base-Base interactions energy: -197.412 where: short stacking energy: -84.261 Base-Backbone interact. energy: 0.278 local terms energy: -116.430630 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -545.735160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.735160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101553 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.883 local terms energy: -171.924846 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -538.361426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.678267 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.790 local terms energy: -169.238237 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -554.462134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521274 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.565 local terms energy: -158.745190 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -517.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862173 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.791 local terms energy: -148.950212 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -440.141177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.141177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184954 (E_RNA) where: Base-Base interactions energy: -293.872 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.327 local terms energy: -145.986506 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.044 (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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -428.975077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.975077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265882 (E_RNA) where: Base-Base interactions energy: -297.300 where: short stacking energy: -120.772 Base-Backbone interact. energy: -1.225 local terms energy: -130.741141 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -399.443213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.443213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.514165 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.491 local terms energy: -148.185407 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -33.892 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -362.164892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.164892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.347327 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -102.647 Base-Backbone interact. energy: 1.042 local terms energy: -123.594381 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -320.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557544 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.662 local terms energy: -134.170047 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -18.734 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -306.707499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.707499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.773343 (E_RNA) where: Base-Base interactions energy: -191.833 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.888 local terms energy: -114.052270 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -18.702 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -550.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221183 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -166.192 Base-Backbone interact. energy: 0.758 local terms energy: -175.735512 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.441 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -543.273508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941075 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.609 local terms energy: -160.323826 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -547.861764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235473 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -148.278 Base-Backbone interact. energy: -1.619 local terms energy: -169.111568 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -509.647145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206857 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.232 local terms energy: -161.971208 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -41.411 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -456.010011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.010011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.047347 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.648 local terms energy: -144.718284 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -429.746866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.746866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.913285 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.200 local terms energy: -144.573276 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -410.767128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.767128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.703239 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.984 local terms energy: -146.913911 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -327.655725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.655725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.974122 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -89.352 Base-Backbone interact. energy: 0.062 local terms energy: -107.927135 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -9.957 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -337.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242361 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -90.722 Base-Backbone interact. energy: 1.999 local terms energy: -122.904198 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -325.217550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.217550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.523491 (E_RNA) where: Base-Base interactions energy: -194.240 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.244 local terms energy: -131.039584 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -553.698833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780760 (E_RNA) where: Base-Base interactions energy: -386.054 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.230 local terms energy: -167.496638 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.082 (S_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: 432 Temperature: 0.950000 Total energy: -553.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466117 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.240 local terms energy: -172.887712 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -538.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721917 (E_RNA) where: Base-Base interactions energy: -371.728 where: short stacking energy: -151.162 Base-Backbone interact. energy: -1.870 local terms energy: -165.123525 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -500.561542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.408595 (E_RNA) where: Base-Base interactions energy: -345.400 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.752 local terms energy: -155.256797 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -422.807347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.807347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.891866 (E_RNA) where: Base-Base interactions energy: -274.822 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.079 local terms energy: -147.991056 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -428.806026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.806026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.907981 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.405 local terms energy: -147.850556 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -29.264 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -371.912084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.363545 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.743 local terms energy: -138.873274 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -23.789 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -340.260786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519571 (E_RNA) where: Base-Base interactions energy: -205.262 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.084 local terms energy: -135.173748 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -325.514838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.514838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399971 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.113 local terms energy: -125.144916 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -22.077 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -299.206706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.206706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445417 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.269 local terms energy: -112.754168 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -559.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666896 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -164.728 Base-Backbone interact. energy: 0.218 local terms energy: -163.298004 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -45.585 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -554.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275697 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -156.621 Base-Backbone interact. energy: -1.035 local terms energy: -166.990115 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -542.318077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634944 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -139.858 Base-Backbone interact. energy: -1.147 local terms energy: -164.805400 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -493.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.776744 (E_RNA) where: Base-Base interactions energy: -346.385 where: short stacking energy: -145.358 Base-Backbone interact. energy: -1.342 local terms energy: -146.049546 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -446.264417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.264417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.636617 (E_RNA) where: Base-Base interactions energy: -292.759 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.934 local terms energy: -152.943746 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -403.409737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.409737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.365733 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.266 local terms energy: -140.543307 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -409.596130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.935652 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -128.147 Base-Backbone interact. energy: 1.878 local terms energy: -134.190429 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -344.582660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.664378 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.885 local terms energy: -129.463118 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -316.822664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.822664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.025793 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -84.145 Base-Backbone interact. energy: -1.010 local terms energy: -116.756567 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -305.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.816110 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -88.251 Base-Backbone interact. energy: -1.379 local terms energy: -116.162347 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -547.034264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078459 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.957 local terms energy: -172.184113 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.044 (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: 434 Temperature: 0.950000 Total energy: -536.626203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.014852 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -150.853 Base-Backbone interact. energy: 1.038 local terms energy: -172.720176 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -556.229390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466682 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.600 local terms energy: -170.176542 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -518.566104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.566104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.660158 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -153.027 Base-Backbone interact. energy: 0.174 local terms energy: -157.873302 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -458.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028747 (E_RNA) where: Base-Base interactions energy: -297.835 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.747 local terms energy: -160.447253 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -405.051388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.282536 (E_RNA) where: Base-Base interactions energy: -273.978 where: short stacking energy: -112.495 Base-Backbone interact. energy: 4.352 local terms energy: -135.657145 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -397.241362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.241362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.258179 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.725 local terms energy: -145.320207 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.033 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -343.841818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.841818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.872809 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.542 local terms energy: -130.416025 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -303.984368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.242358 (E_RNA) where: Base-Base interactions energy: -175.728 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.287 local terms energy: -128.226703 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -315.952387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.952387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.116870 (E_RNA) where: Base-Base interactions energy: -212.126 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.348 local terms energy: -103.642293 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -530.903575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933120 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.262 local terms energy: -169.247216 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.030 (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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -553.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155909 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -162.665 Base-Backbone interact. energy: 0.257 local terms energy: -166.668382 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -530.554591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882182 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.024 local terms energy: -171.972787 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.362 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -520.044786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602564 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.791 local terms energy: -169.703831 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -462.978849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.948556 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.399 local terms energy: -160.910536 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -421.860445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.860445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.951862 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.185 local terms energy: -136.602760 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -32.668 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -398.342300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.424876 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.428 local terms energy: -139.270360 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -353.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172507 (E_RNA) where: Base-Base interactions energy: -227.793 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.584 local terms energy: -125.794919 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -22.998 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -317.848794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.848794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954681 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -101.125 Base-Backbone interact. energy: 0.448 local terms energy: -126.516429 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -19.953 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -317.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.538556 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -103.312 Base-Backbone interact. energy: 2.166 local terms energy: -127.143027 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -575.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982663 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.802 local terms energy: -186.613733 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.165 (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: 436 Temperature: 0.950000 Total energy: -554.781381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135182 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.247 local terms energy: -165.362120 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.958 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -538.541764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030918 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.488 local terms energy: -158.617277 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -41.888 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -498.415816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480473 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.282 local terms energy: -149.368462 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -466.977976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.977976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595437 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -144.010 Base-Backbone interact. energy: -1.220 local terms energy: -157.347397 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -37.057 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -432.627916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.627916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.716347 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -114.739 Base-Backbone interact. energy: -1.167 local terms energy: -144.312939 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -414.781725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.781725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.621573 (E_RNA) where: Base-Base interactions energy: -279.608 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.378 local terms energy: -135.636240 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -29.140 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -323.796075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.796075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868131 (E_RNA) where: Base-Base interactions energy: -200.302 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.771 local terms energy: -122.795999 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.444 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -372.415243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861564 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.145 local terms energy: -143.461471 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -300.486780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.486780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.531853 (E_RNA) where: Base-Base interactions energy: -189.232 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.264 local terms energy: -111.036425 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.045 (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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -567.771598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439648 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.265 local terms energy: -176.749977 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -41.752 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -552.730510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926173 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.751 local terms energy: -166.507237 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -513.596178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.596178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682836 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.065 local terms energy: -165.385787 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -513.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.204373 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.561 local terms energy: -161.996503 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.021 (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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -473.207830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.207296 (E_RNA) where: Base-Base interactions energy: -307.230 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.453 local terms energy: -166.524328 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -443.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.691615 (E_RNA) where: Base-Base interactions energy: -291.059 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.033 local terms energy: -152.599419 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.673 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -393.160301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.673282 (E_RNA) where: Base-Base interactions energy: -274.880 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.277 local terms energy: -118.516654 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -371.507177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.507177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.641360 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.416 local terms energy: -126.961172 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -309.546275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.546275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.785931 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -96.767 Base-Backbone interact. energy: 3.656 local terms energy: -134.158901 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -294.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.080143 (E_RNA) where: Base-Base interactions energy: -182.865 where: short stacking energy: -73.665 Base-Backbone interact. energy: 3.437 local terms energy: -115.652011 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -13.163 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -572.989844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224437 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -157.611 Base-Backbone interact. energy: 3.178 local terms energy: -177.719081 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -49.430 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -555.354543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552149 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -160.460 Base-Backbone interact. energy: -1.182 local terms energy: -165.927847 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -525.354989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.631841 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -144.303 Base-Backbone interact. energy: 0.402 local terms energy: -180.916225 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -45.712 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -500.821537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.821537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896294 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.171 local terms energy: -161.381559 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.075 (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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -451.786320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.786320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.571744 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.084 local terms energy: -148.899393 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.867 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -434.313392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.313392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.600248 (E_RNA) where: Base-Base interactions energy: -278.110 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.197 local terms energy: -156.292831 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -377.156903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223204 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -126.651 Base-Backbone interact. energy: 0.625 local terms energy: -128.734004 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -34.116 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -388.529618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.529618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087368 (E_RNA) where: Base-Base interactions energy: -259.637 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.667 local terms energy: -128.783171 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -29.596 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -334.324863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507793 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.496 local terms energy: -130.274128 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -318.058124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.058124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.141894 (E_RNA) where: Base-Base interactions energy: -197.496 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.195 local terms energy: -120.450682 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -22.844 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -558.565913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122170 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -161.998 Base-Backbone interact. energy: -1.371 local terms energy: -181.459755 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -544.356288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391328 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.619 local terms energy: -177.512281 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -534.720748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784525 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -150.808 Base-Backbone interact. energy: -1.514 local terms energy: -181.894169 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -479.166274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.272156 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -132.503 Base-Backbone interact. energy: 0.247 local terms energy: -150.273554 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -35.839 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -441.918237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.477898 (E_RNA) where: Base-Base interactions energy: -283.896 where: short stacking energy: -120.226 Base-Backbone interact. energy: 1.305 local terms energy: -159.886726 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -430.566563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.810992 (E_RNA) where: Base-Base interactions energy: -281.112 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.841 local terms energy: -148.857900 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -37.847 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -355.525067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.525067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.849460 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -119.544 Base-Backbone interact. energy: 1.062 local terms energy: -126.860348 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -21.528 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -361.430041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.430041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.661766 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -102.224 Base-Backbone interact. energy: 5.077 local terms energy: -126.146287 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -385.029957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081642 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.614 local terms energy: -141.970100 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -333.019856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.211108 (E_RNA) where: Base-Base interactions energy: -195.243 where: short stacking energy: -91.497 Base-Backbone interact. energy: 0.056 local terms energy: -138.024209 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -22.305 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -570.766499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939799 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.026 local terms energy: -172.045458 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -560.193869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480303 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.119 local terms energy: -176.301645 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -520.554676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750112 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.477 local terms energy: -160.675505 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -43.061 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -511.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928986 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -158.738 Base-Backbone interact. energy: 2.622 local terms energy: -153.725806 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.921 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -425.941293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.328405 (E_RNA) where: Base-Base interactions energy: -282.676 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.048 local terms energy: -142.605022 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -36.060 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -450.898758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.898758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.501261 (E_RNA) where: Base-Base interactions energy: -310.025 where: short stacking energy: -128.608 Base-Backbone interact. energy: -1.056 local terms energy: -140.419900 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -349.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108632 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -92.347 Base-Backbone interact. energy: -1.393 local terms energy: -130.920926 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -336.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910159 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.465 local terms energy: -130.814399 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -17.831 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -318.603954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.603954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723406 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -94.224 Base-Backbone interact. energy: 0.973 local terms energy: -117.604722 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -19.445 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -344.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.653270 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -102.393 Base-Backbone interact. energy: 1.828 local terms energy: -123.004299 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -564.216140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749512 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -164.670 Base-Backbone interact. energy: -1.277 local terms energy: -185.227785 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -546.757251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471714 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -148.965 Base-Backbone interact. energy: -1.769 local terms energy: -185.015026 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -528.410955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550042 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -150.883 Base-Backbone interact. energy: 2.474 local terms energy: -154.921530 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -506.592297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.592297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972693 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.735 local terms energy: -163.096742 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -45.738 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -438.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.831284 (E_RNA) where: Base-Base interactions energy: -293.611 where: short stacking energy: -124.351 Base-Backbone interact. energy: -1.346 local terms energy: -143.874438 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -453.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.181985 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -129.534 Base-Backbone interact. energy: 0.220 local terms energy: -161.896657 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -43.469 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -366.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.450600 (E_RNA) where: Base-Base interactions energy: -231.242 where: short stacking energy: -102.471 Base-Backbone interact. energy: 0.484 local terms energy: -135.693269 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -334.722236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970226 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.326 local terms energy: -133.998261 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -24.704 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -307.481896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.481896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.582985 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.602 local terms energy: -99.354132 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -306.525794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.525794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.599203 (E_RNA) where: Base-Base interactions energy: -182.309 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.050 local terms energy: -124.240480 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -24.872 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -571.132643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533033 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -153.919 Base-Backbone interact. energy: -2.395 local terms energy: -172.400538 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -545.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789280 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -144.012 Base-Backbone interact. energy: -2.314 local terms energy: -174.059952 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -527.494687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.651515 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.657 local terms energy: -166.206690 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -522.031603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143350 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.669 local terms energy: -166.883389 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -455.809117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167742 (E_RNA) where: Base-Base interactions energy: -296.480 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.315 local terms energy: -159.372204 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -37.578 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -461.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471715 (E_RNA) where: Base-Base interactions energy: -315.889 where: short stacking energy: -125.366 Base-Backbone interact. energy: -1.961 local terms energy: -143.620961 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -39.634 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -345.992925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.125346 (E_RNA) where: Base-Base interactions energy: -208.581 where: short stacking energy: -93.801 Base-Backbone interact. energy: 1.849 local terms energy: -139.393105 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -22.165 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -343.176008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.344256 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -109.160 Base-Backbone interact. energy: 0.809 local terms energy: -125.473680 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -325.721589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884926 (E_RNA) where: Base-Base interactions energy: -195.290 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.934 local terms energy: -129.661507 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -314.223636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.499845 (E_RNA) where: Base-Base interactions energy: -184.238 where: short stacking energy: -68.047 Base-Backbone interact. energy: -1.039 local terms energy: -129.223286 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -575.597022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013963 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -159.638 Base-Backbone interact. energy: -3.486 local terms energy: -157.128145 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -39.003 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: 443 Temperature: 0.950000 Total energy: -536.085412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421937 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.285 local terms energy: -159.382980 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -547.522810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959666 (E_RNA) where: Base-Base interactions energy: -369.708 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.611 local terms energy: -177.640821 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -526.920908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397238 (E_RNA) where: Base-Base interactions energy: -358.431 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.066 local terms energy: -168.900511 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -440.131732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.131732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.345957 (E_RNA) where: Base-Base interactions energy: -286.773 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.182 local terms energy: -153.391402 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -448.252831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.252831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303499 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.143 local terms energy: -162.981193 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.051 (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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -373.854555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612216 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.409 local terms energy: -140.235887 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -382.397625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.635356 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.155 local terms energy: -136.053849 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -307.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.809007 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -86.291 Base-Backbone interact. energy: 2.736 local terms energy: -122.642930 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.045 (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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -357.161555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304236 (E_RNA) where: Base-Base interactions energy: -220.314 where: short stacking energy: -97.316 Base-Backbone interact. energy: 1.362 local terms energy: -138.352217 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -572.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605050 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -150.851 Base-Backbone interact. energy: 0.698 local terms energy: -173.441929 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -38.223 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -539.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430033 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.271 local terms energy: -178.712145 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -544.783120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080826 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -152.311 Base-Backbone interact. energy: 1.319 local terms energy: -169.599935 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -528.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.777273 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -145.236 Base-Backbone interact. energy: 1.697 local terms energy: -166.065277 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -437.639191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.639191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.683374 (E_RNA) where: Base-Base interactions energy: -289.794 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.193 local terms energy: -147.695810 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.044 (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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -422.590899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.412381 (E_RNA) where: Base-Base interactions energy: -279.157 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.277 local terms energy: -143.978458 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -32.092 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -390.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.063883 (E_RNA) where: Base-Base interactions energy: -254.008 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.370 local terms energy: -136.686015 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -33.718 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -386.054416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857099 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -105.290 Base-Backbone interact. energy: 1.933 local terms energy: -147.147387 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.803 (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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -334.164121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662349 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -91.048 Base-Backbone interact. energy: 1.515 local terms energy: -126.382121 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -315.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.370857 (E_RNA) where: Base-Base interactions energy: -182.102 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.502 local terms energy: -132.766519 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.032 (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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -569.169023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652575 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -153.862 Base-Backbone interact. energy: -1.338 local terms energy: -180.281003 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -547.065328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.120247 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.621 local terms energy: -161.193078 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -531.787795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996139 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.042 local terms energy: -163.123013 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -535.005518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.005518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.434723 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -158.488 Base-Backbone interact. energy: -1.794 local terms energy: -166.191550 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -438.478126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.478126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.800235 (E_RNA) where: Base-Base interactions energy: -283.938 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.305 local terms energy: -154.556671 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -415.723996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.723996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.465734 (E_RNA) where: Base-Base interactions energy: -286.255 where: short stacking energy: -120.158 Base-Backbone interact. energy: 1.488 local terms energy: -131.699607 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -26.345 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -369.481841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.481841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.212655 (E_RNA) where: Base-Base interactions energy: -230.880 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.325 local terms energy: -139.008231 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -410.229862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.229862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.448874 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -125.225 Base-Backbone interact. energy: 0.301 local terms energy: -148.647733 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -332.914115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.914115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.476122 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -82.184 Base-Backbone interact. energy: 0.335 local terms energy: -117.494891 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -301.621493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743191 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -80.542 Base-Backbone interact. energy: -0.404 local terms energy: -113.589418 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -565.975600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372238 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -156.852 Base-Backbone interact. energy: -2.002 local terms energy: -177.384918 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.262 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -551.045410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637233 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -165.496 Base-Backbone interact. energy: 1.297 local terms energy: -176.749888 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -551.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.901034 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -159.126 Base-Backbone interact. energy: -2.331 local terms energy: -173.878522 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -523.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974149 (E_RNA) where: Base-Base interactions energy: -359.284 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.396 local terms energy: -164.294336 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.031 (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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -446.907205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.907205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.338229 (E_RNA) where: Base-Base interactions energy: -293.834 where: short stacking energy: -122.402 Base-Backbone interact. energy: 3.002 local terms energy: -156.506156 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -428.158752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.158752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.517288 (E_RNA) where: Base-Base interactions energy: -289.958 where: short stacking energy: -127.937 Base-Backbone interact. energy: 0.302 local terms energy: -138.862001 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.533 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -417.807057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.807057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.883198 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -129.638 Base-Backbone interact. energy: 0.032 local terms energy: -145.457560 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -355.523146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.523146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692254 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -103.908 Base-Backbone interact. energy: -1.161 local terms energy: -126.574477 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -326.434452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.434452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.816501 (E_RNA) where: Base-Base interactions energy: -195.587 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.662 local terms energy: -130.566865 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -313.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.841370 (E_RNA) where: Base-Base interactions energy: -186.802 where: short stacking energy: -88.656 Base-Backbone interact. energy: -0.386 local terms energy: -126.653009 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -17.411 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582018 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.697 local terms energy: -164.519881 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -548.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563427 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.479 local terms energy: -174.119668 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -52.715 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -537.955266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.955266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358736 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.429 local terms energy: -155.536526 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -43.930 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -504.812752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.068980 (E_RNA) where: Base-Base interactions energy: -341.050 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.915 local terms energy: -163.103849 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -441.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.307517 (E_RNA) where: Base-Base interactions energy: -293.522 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.734 local terms energy: -148.051559 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -424.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.317020 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -123.569 Base-Backbone interact. energy: -1.076 local terms energy: -141.848504 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -383.420791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.420791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565212 (E_RNA) where: Base-Base interactions energy: -240.746 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.240 local terms energy: -142.578315 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -360.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.642321 (E_RNA) where: Base-Base interactions energy: -216.625 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.191 local terms energy: -143.826357 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -338.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.412279 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.302 local terms energy: -119.832253 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -317.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.618926 (E_RNA) where: Base-Base interactions energy: -190.239 where: short stacking energy: -82.483 Base-Backbone interact. energy: -1.456 local terms energy: -125.923986 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -561.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896565 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.475 local terms energy: -176.791421 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -561.949038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.949038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412754 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -153.828 Base-Backbone interact. energy: -1.135 local terms energy: -181.881042 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -42.127 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: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -524.399925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662105 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.759 local terms energy: -165.686452 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -491.698500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750119 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.323 local terms energy: -160.541241 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -422.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.643883 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.071 local terms energy: -135.628733 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -454.424737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.424737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823972 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.117 local terms energy: -162.302705 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -402.752127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.752127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.281249 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.068 local terms energy: -134.848729 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -34.603 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -353.232020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991917 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.111 local terms energy: -130.286776 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -31.521 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -345.122735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.434930 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.363 local terms energy: -128.899663 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -306.546864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.546864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829340 (E_RNA) where: Base-Base interactions energy: -199.483 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.365 local terms energy: -106.981399 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -563.546445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723877 (E_RNA) where: Base-Base interactions energy: -385.764 where: short stacking energy: -164.955 Base-Backbone interact. energy: -1.160 local terms energy: -176.799112 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -556.117254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354282 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -164.763 Base-Backbone interact. energy: -1.722 local terms energy: -168.149467 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -527.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257079 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.430 local terms energy: -159.425485 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -49.657 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -445.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.545495 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.748 local terms energy: -150.246010 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -490.939515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.939515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769711 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.282 local terms energy: -150.259350 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -48.333 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -442.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.038914 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.018 local terms energy: -159.334809 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -391.796184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.796184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.992791 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -120.619 Base-Backbone interact. energy: 2.203 local terms energy: -145.611250 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -380.871206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.871206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.386536 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -110.118 Base-Backbone interact. energy: -1.055 local terms energy: -136.264104 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -337.181285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.181285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.521843 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -90.404 Base-Backbone interact. energy: 1.991 local terms energy: -120.675018 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -25.353 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -303.630176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.630176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.773930 (E_RNA) where: Base-Base interactions energy: -174.553 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.712 local terms energy: -128.508936 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -559.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068341 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.697 local terms energy: -180.446815 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -545.061084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201230 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -149.183 Base-Backbone interact. energy: -1.904 local terms energy: -168.065994 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -525.593791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.593791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841355 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.255 local terms energy: -170.186066 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -434.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324134 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.468 local terms energy: -156.458415 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -452.378780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708770 (E_RNA) where: Base-Base interactions energy: -301.288 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.299 local terms energy: -151.121530 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -477.647780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687963 (E_RNA) where: Base-Base interactions energy: -322.957 where: short stacking energy: -147.760 Base-Backbone interact. energy: 0.373 local terms energy: -155.104315 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -418.207355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.207355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.367988 (E_RNA) where: Base-Base interactions energy: -279.402 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.104 local terms energy: -138.861384 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -376.629535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699670 (E_RNA) where: Base-Base interactions energy: -247.136 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.070 local terms energy: -129.493550 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -327.216020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.269181 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.133 local terms energy: -119.684326 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -296.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.071643 (E_RNA) where: Base-Base interactions energy: -171.265 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.334 local terms energy: -124.473362 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -567.911019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115971 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -162.088 Base-Backbone interact. energy: -2.393 local terms energy: -174.446545 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -555.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932739 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.771 local terms energy: -182.405974 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -511.575167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782252 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -150.034 Base-Backbone interact. energy: -1.234 local terms energy: -161.221417 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -458.090264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897248 (E_RNA) where: Base-Base interactions energy: -295.908 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.192 local terms energy: -162.797129 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.027 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -424.177004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.177004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.448765 (E_RNA) where: Base-Base interactions energy: -266.085 where: short stacking energy: -126.461 Base-Backbone interact. energy: -1.212 local terms energy: -157.152181 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -421.066940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.066940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.689748 (E_RNA) where: Base-Base interactions energy: -279.313 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.931 local terms energy: -141.445655 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -441.976748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.976748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.557588 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -122.079 Base-Backbone interact. energy: 0.276 local terms energy: -140.115097 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -314.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800066 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -93.702 Base-Backbone interact. energy: -0.059 local terms energy: -123.429647 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -14.250 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -312.703888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.703888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845843 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.002 local terms energy: -96.921325 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -321.626667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.626667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673185 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.300 local terms energy: -118.854589 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.047 (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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -569.112875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947762 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -167.684 Base-Backbone interact. energy: 0.189 local terms energy: -185.964145 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -561.236614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454342 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -161.864 Base-Backbone interact. energy: -1.349 local terms energy: -164.219886 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -522.796414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.981591 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.059 local terms energy: -175.052456 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -471.815474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.815474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022412 (E_RNA) where: Base-Base interactions energy: -299.605 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.539 local terms energy: -171.878359 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -410.913483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.913483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.110576 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -127.649 Base-Backbone interact. energy: 2.687 local terms energy: -145.779996 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -450.798871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.798871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965264 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.486 local terms energy: -145.353847 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -417.182062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.182062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.382308 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -121.405 Base-Backbone interact. energy: -1.289 local terms energy: -127.845202 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -367.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.334980 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -111.319 Base-Backbone interact. energy: 0.619 local terms energy: -127.079882 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -348.077394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.077394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.522405 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.303 local terms energy: -120.844629 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -324.749638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.749638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.234815 (E_RNA) where: Base-Base interactions energy: -204.355 where: short stacking energy: -96.807 Base-Backbone interact. energy: 4.061 local terms energy: -124.941133 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -20.094 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -575.627113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315951 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -161.118 Base-Backbone interact. energy: 0.082 local terms energy: -177.069030 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -552.502039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813028 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.140 local terms energy: -158.933823 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -44.799 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -518.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764594 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -155.755 Base-Backbone interact. energy: 0.027 local terms energy: -163.486802 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -43.820 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -480.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827800 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.363 local terms energy: -164.943190 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -432.671382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.671382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715944 (E_RNA) where: Base-Base interactions energy: -284.313 where: short stacking energy: -132.154 Base-Backbone interact. energy: -1.115 local terms energy: -147.287663 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.045 (S_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: 453 Temperature: 1.150000 Total energy: -434.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.034807 (E_RNA) where: Base-Base interactions energy: -293.937 where: short stacking energy: -127.600 Base-Backbone interact. energy: -0.420 local terms energy: -140.677664 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -403.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.501232 (E_RNA) where: Base-Base interactions energy: -272.220 where: short stacking energy: -111.397 Base-Backbone interact. energy: 0.057 local terms energy: -131.338031 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -328.180314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.180314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.273678 (E_RNA) where: Base-Base interactions energy: -207.968 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.161 local terms energy: -120.144393 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -354.362294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.362294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.482918 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -107.621 Base-Backbone interact. energy: 1.665 local terms energy: -142.810881 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -304.790047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.790047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.917701 (E_RNA) where: Base-Base interactions energy: -177.933 where: short stacking energy: -83.062 Base-Backbone interact. energy: 0.175 local terms energy: -127.160049 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -566.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348038 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -149.465 Base-Backbone interact. energy: -1.387 local terms energy: -177.686848 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -559.541701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903965 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.517 local terms energy: -177.750875 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -521.373491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538010 (E_RNA) where: Base-Base interactions energy: -355.227 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.157 local terms energy: -166.153466 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -496.371159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846864 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.263 local terms energy: -152.307098 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -448.417332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.417332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163348 (E_RNA) where: Base-Base interactions energy: -303.126 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.567 local terms energy: -145.469943 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -38.532 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -430.595484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.595484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.133160 (E_RNA) where: Base-Base interactions energy: -277.711 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.051 local terms energy: -153.371131 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -354.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537960 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -103.086 Base-Backbone interact. energy: 2.346 local terms energy: -135.364708 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -389.112352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.112352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.264862 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.092 local terms energy: -139.940413 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -316.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.133899 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -82.888 Base-Backbone interact. energy: 1.632 local terms energy: -123.963513 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -309.364619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.364619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.714902 (E_RNA) where: Base-Base interactions energy: -200.576 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.899 local terms energy: -108.240425 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -24.168 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) out arg RESULTS//1/BECN1-b03852b2_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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -563.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257185 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -150.197 Base-Backbone interact. energy: 1.437 local terms energy: -178.183563 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -531.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777480 (E_RNA) where: Base-Base interactions energy: -360.216 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.844 local terms energy: -170.717410 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.065 (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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -543.562837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386987 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -154.494 Base-Backbone interact. energy: -1.433 local terms energy: -159.721203 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -483.040522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134922 (E_RNA) where: Base-Base interactions energy: -318.804 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.173 local terms energy: -164.157265 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -473.889629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.889629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.699910 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.306 local terms energy: -160.423559 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -408.888734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.077106 (E_RNA) where: Base-Base interactions energy: -269.885 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.218 local terms energy: -138.974958 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.182 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -364.495772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.793291 (E_RNA) where: Base-Base interactions energy: -228.961 where: short stacking energy: -111.146 Base-Backbone interact. energy: -1.165 local terms energy: -134.667379 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -385.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.185725 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.145 local terms energy: -141.071173 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.211 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -305.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.952474 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.309 local terms energy: -137.898998 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -293.553608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.792489 (E_RNA) where: Base-Base interactions energy: -178.148 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.736 local terms energy: -114.907918 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)