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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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-fddffe3d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-fddffe3d/inputs/seq.fa: 1 curr_seq: _GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAA 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 55 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: 280 n_atoms_counter: 280 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 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 13, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 12, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (S_DIST_RNA) chem. 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: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (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: 1 Temperature: 1.150000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 529.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 529.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771130 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 748.348 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -437.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.007875 (E_RNA) where: Base-Base interactions energy: -272.802 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.335 local terms energy: -168.870658 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -439.309620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.309620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.274994 (E_RNA) where: Base-Base interactions energy: -287.855 where: short stacking energy: -132.581 Base-Backbone interact. energy: 0.312 local terms energy: -157.732477 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -445.497451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.623112 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.494 local terms energy: -146.958016 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -439.241631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.241631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.082176 (E_RNA) where: Base-Base interactions energy: -304.059 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.209 local terms energy: -138.814386 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -369.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.211260 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -83.232 Base-Backbone interact. energy: 1.957 local terms energy: -148.964067 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -352.827188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.649137 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -91.244 Base-Backbone interact. energy: -1.873 local terms energy: -132.177679 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -344.150420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.663843 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.508 local terms energy: -137.409152 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 13.513 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -304.762561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.171192 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.588 local terms energy: -129.652732 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -402.676787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.676787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445725 (E_RNA) where: Base-Base interactions energy: -282.653 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.632 local terms energy: -120.161320 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -1.608 tors. eta vs tors. theta energy: -27.951 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -207.156966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.312771 (E_RNA) where: Base-Base interactions energy: -105.334 where: short stacking energy: -41.742 Base-Backbone interact. energy: 1.425 local terms energy: -118.403413 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 15.156 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -487.887777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.887777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910786 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.273 local terms energy: -160.464220 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -517.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407444 (E_RNA) where: Base-Base interactions energy: -334.082 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.136 local terms energy: -184.188850 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -458.025061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.774104 (E_RNA) where: Base-Base interactions energy: -303.328 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.638 local terms energy: -155.808602 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -410.658554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.658554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.987469 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.059 local terms energy: -148.950207 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -438.608738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.093067 (E_RNA) where: Base-Base interactions energy: -287.595 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.232 local terms energy: -151.266108 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -35.436 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -361.543322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.736081 (E_RNA) where: Base-Base interactions energy: -226.936 where: short stacking energy: -87.911 Base-Backbone interact. energy: -1.379 local terms energy: -135.421407 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -394.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465567 (E_RNA) where: Base-Base interactions energy: -254.582 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.880 local terms energy: -143.003967 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -432.013818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.013818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.486751 (E_RNA) where: Base-Base interactions energy: -283.522 where: short stacking energy: -129.220 Base-Backbone interact. energy: 0.348 local terms energy: -149.312549 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.101 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -351.173076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302938 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -95.318 Base-Backbone interact. energy: -1.065 local terms energy: -146.870462 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 8.130 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -224.311868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.311868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.075073 (E_RNA) where: Base-Base interactions energy: -140.350 where: short stacking energy: -49.772 Base-Backbone interact. energy: -1.174 local terms energy: -100.551594 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 17.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -533.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.791870 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -152.012 Base-Backbone interact. energy: -1.075 local terms energy: -170.191531 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -519.867491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.999458 (E_RNA) where: Base-Base interactions energy: -342.306 where: short stacking energy: -149.002 Base-Backbone interact. energy: -1.558 local terms energy: -176.135093 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -34.700 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -464.084519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.084519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.444031 (E_RNA) where: Base-Base interactions energy: -304.625 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.708 local terms energy: -161.110449 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -487.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183080 (E_RNA) where: Base-Base interactions energy: -318.739 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.271 local terms energy: -169.172479 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -466.955031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.955031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.229503 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.693 local terms energy: -168.831132 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -43.192 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -450.521050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.521050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.553555 (E_RNA) where: Base-Base interactions energy: -313.036 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.737 local terms energy: -137.779886 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -469.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271585 (E_RNA) where: Base-Base interactions energy: -303.552 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.128 local terms energy: -166.591851 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -383.653044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.653044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816154 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.293 local terms energy: -142.971391 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -26.304 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -343.974704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926666 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -88.747 Base-Backbone interact. energy: 1.193 local terms energy: -130.324217 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -327.955931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.177927 (E_RNA) where: Base-Base interactions energy: -222.538 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.383 local terms energy: -108.257244 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -529.040996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502098 (E_RNA) where: Base-Base interactions energy: -345.450 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.293 local terms energy: -183.758671 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -44.260 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -532.927119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.174487 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -141.206 Base-Backbone interact. energy: 0.521 local terms energy: -178.860301 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -38.276 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: 5 Temperature: 1.000000 Total energy: -483.023227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049923 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.193 local terms energy: -167.969462 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -509.496161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051904 (E_RNA) where: Base-Base interactions energy: -344.967 where: short stacking energy: -135.164 Base-Backbone interact. energy: 0.419 local terms energy: -166.503234 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -501.869842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.990611 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -146.959 Base-Backbone interact. energy: 1.370 local terms energy: -155.907489 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -506.151945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.651828 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.097 local terms energy: -170.925870 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -47.754 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -435.643648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.643648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.555091 (E_RNA) where: Base-Base interactions energy: -288.041 where: short stacking energy: -113.922 Base-Backbone interact. energy: -1.948 local terms energy: -147.565917 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -370.689896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.066797 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.298 local terms energy: -147.961277 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -363.060392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.060392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.860398 (E_RNA) where: Base-Base interactions energy: -242.214 where: short stacking energy: -96.766 Base-Backbone interact. energy: -1.152 local terms energy: -124.494393 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -390.902699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196723 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.125 local terms energy: -143.600886 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -553.631801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976144 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.767 local terms energy: -193.056005 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -52.448 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -515.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.720075 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.176 local terms energy: -170.065014 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -530.863265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.863265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736341 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -156.721 Base-Backbone interact. energy: 1.613 local terms energy: -164.185828 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -474.632745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.632745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613338 (E_RNA) where: Base-Base interactions energy: -322.038 where: short stacking energy: -137.050 Base-Backbone interact. energy: 0.026 local terms energy: -154.601529 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -529.029524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.595068 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -151.925 Base-Backbone interact. energy: 0.150 local terms energy: -188.508682 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -494.358355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788687 (E_RNA) where: Base-Base interactions energy: -340.286 where: short stacking energy: -143.378 Base-Backbone interact. energy: 0.552 local terms energy: -155.054284 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -40.103 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -449.065537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035532 (E_RNA) where: Base-Base interactions energy: -291.696 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.637 local terms energy: -160.702120 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -416.602680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211728 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -109.667 Base-Backbone interact. energy: 0.088 local terms energy: -149.106347 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -437.804436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.804436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119270 (E_RNA) where: Base-Base interactions energy: -280.965 where: short stacking energy: -115.338 Base-Backbone interact. energy: -1.397 local terms energy: -156.756591 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -393.404410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.404410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.948470 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.901 local terms energy: -127.189663 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -557.356322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551260 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.425 local terms energy: -185.251458 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.888 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -551.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.081406 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -162.018 Base-Backbone interact. energy: -1.370 local terms energy: -175.671223 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -40.148 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -509.147423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748828 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.105 local terms energy: -171.374813 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -37.633 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -553.555512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998684 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.115 local terms energy: -185.492847 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -55.798 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -452.912201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.922248 (E_RNA) where: Base-Base interactions energy: -314.462 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.250 local terms energy: -141.210314 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -480.059420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.753920 (E_RNA) where: Base-Base interactions energy: -342.147 where: short stacking energy: -141.360 Base-Backbone interact. energy: -1.110 local terms energy: -138.496828 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -483.652562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.652562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475469 (E_RNA) where: Base-Base interactions energy: -334.531 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.070 local terms energy: -149.874369 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -464.330943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.779094 (E_RNA) where: Base-Base interactions energy: -303.909 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.325 local terms energy: -160.545477 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -419.980571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.781420 (E_RNA) where: Base-Base interactions energy: -277.628 where: short stacking energy: -117.457 Base-Backbone interact. energy: 0.890 local terms energy: -145.043108 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -381.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191304 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.775 local terms energy: -127.795189 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -556.693990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222500 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.496 local terms energy: -190.669513 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -48.224 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -556.176828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595520 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -160.386 Base-Backbone interact. energy: 1.627 local terms energy: -178.824317 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -45.828 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -579.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216503 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.467 local terms energy: -188.827382 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -482.826747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245962 (E_RNA) where: Base-Base interactions energy: -317.987 where: short stacking energy: -135.724 Base-Backbone interact. energy: 0.157 local terms energy: -165.415663 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -29.634 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -521.928028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635346 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.201 local terms energy: -166.915418 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -39.339 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -441.913678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.913678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142271 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.318 local terms energy: -165.734951 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -497.892690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.892690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.218642 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.163 local terms energy: -164.643566 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.708 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -450.704585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.365252 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.095 local terms energy: -158.402696 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.331 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -414.617395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.617395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.159349 (E_RNA) where: Base-Base interactions energy: -282.020 where: short stacking energy: -118.809 Base-Backbone interact. energy: 1.202 local terms energy: -134.340904 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -372.183334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.667284 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.585 local terms energy: -116.739844 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -568.750479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954692 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -164.827 Base-Backbone interact. energy: 0.067 local terms energy: -177.973003 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -46.884 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -592.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382352 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.163 local terms energy: -194.728304 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -55.961 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -543.312708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.669579 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.899 local terms energy: -176.739410 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -557.509501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511493 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.624 local terms energy: -176.829390 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.735 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -491.223712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.223712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950383 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -138.912 Base-Backbone interact. energy: 0.534 local terms energy: -169.936836 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -37.780 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: 9 Temperature: 1.150000 Total energy: -495.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644732 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.184 local terms energy: -172.940696 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -36.426 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.870035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302752 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -137.638 Base-Backbone interact. energy: 0.589 local terms energy: -136.422736 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -37.226 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -447.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781235 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -120.150 Base-Backbone interact. energy: -1.118 local terms energy: -146.784787 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -32.726 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: 9 Temperature: 1.300000 Total energy: -418.957094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.957094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.847988 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.567 local terms energy: -150.180944 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -27.475 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -418.786329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.786329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568830 (E_RNA) where: Base-Base interactions energy: -281.168 where: short stacking energy: -119.035 Base-Backbone interact. energy: -1.405 local terms energy: -136.996256 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -598.113077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706004 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -186.893 Base-Backbone interact. energy: -0.121 local terms energy: -189.971042 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -53.086 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -560.466233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420311 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.413 local terms energy: -187.185287 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -566.432708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795182 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.135 local terms energy: -172.902849 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -46.166 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -535.920427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528248 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.832 local terms energy: -167.845105 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -44.187 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -535.022549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.796615 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.289 local terms energy: -176.921587 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.444 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -493.515123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.727142 (E_RNA) where: Base-Base interactions energy: -327.941 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.409 local terms energy: -165.377489 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.812 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -481.811728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.811728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183481 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.185 local terms energy: -155.059133 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -38.385 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: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -437.162620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.162620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.557515 (E_RNA) where: Base-Base interactions energy: -293.152 where: short stacking energy: -126.229 Base-Backbone interact. energy: -2.091 local terms energy: -142.314368 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -34.715 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -409.918099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.931164 (E_RNA) where: Base-Base interactions energy: -262.033 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.889 local terms energy: -148.008702 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -385.722103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.722103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.754689 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -101.659 Base-Backbone interact. energy: -1.236 local terms energy: -128.367734 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -23.585 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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -615.006337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.006337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290422 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -185.759 Base-Backbone interact. energy: -1.110 local terms energy: -200.438699 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -56.684 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -573.745662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787360 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.377 local terms energy: -179.164300 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -47.091 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -554.009163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670722 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.123 local terms energy: -180.749404 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -544.529898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.529898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655967 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.750 local terms energy: -178.922046 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.884 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -519.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777179 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -145.316 Base-Backbone interact. energy: 1.732 local terms energy: -168.857581 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -532.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.250401 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -166.858 Base-Backbone interact. energy: -1.638 local terms energy: -158.257345 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -471.089270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.089270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412225 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.852 local terms energy: -149.776126 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -36.588 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -444.309166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.530572 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.392 local terms energy: -140.044963 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -30.756 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -419.358426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.358426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812508 (E_RNA) where: Base-Base interactions energy: -290.611 where: short stacking energy: -126.752 Base-Backbone interact. energy: 0.130 local terms energy: -129.331174 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -38.873 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -422.149183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.149183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.486082 (E_RNA) where: Base-Base interactions energy: -280.293 where: short stacking energy: -109.901 Base-Backbone interact. energy: 0.513 local terms energy: -143.706565 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -608.744124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309860 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -194.484 Base-Backbone interact. energy: -0.392 local terms energy: -189.672418 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -574.775980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968714 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.156 local terms energy: -180.739087 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -571.687854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336026 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.257 local terms energy: -199.825380 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -552.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507443 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -158.215 Base-Backbone interact. energy: -1.583 local terms energy: -195.058622 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -530.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292637 (E_RNA) where: Base-Base interactions energy: -365.923 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.435 local terms energy: -164.935047 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.487690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750424 (E_RNA) where: Base-Base interactions energy: -313.739 where: short stacking energy: -125.551 Base-Backbone interact. energy: -1.266 local terms energy: -167.745311 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -451.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.741925 (E_RNA) where: Base-Base interactions energy: -295.792 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.269 local terms energy: -155.681028 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.215 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -473.564108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563372 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.190 local terms energy: -155.658944 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -39.935 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -433.853228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.853228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.892450 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.217 local terms energy: -137.739836 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -403.487338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.487338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606524 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -115.179 Base-Backbone interact. energy: 0.034 local terms energy: -130.338489 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -602.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494032 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.331 local terms energy: -192.055032 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -594.658481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424581 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.322 local terms energy: -190.926361 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -584.180123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698210 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.099 local terms energy: -181.429056 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -53.259 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -573.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027141 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.532 local terms energy: -182.066633 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -552.644633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718573 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -157.075 Base-Backbone interact. energy: 0.181 local terms energy: -172.734253 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -471.673086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.171389 (E_RNA) where: Base-Base interactions energy: -302.311 where: short stacking energy: -129.063 Base-Backbone interact. energy: 0.551 local terms energy: -170.411796 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -37.334 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -467.662949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152884 (E_RNA) where: Base-Base interactions energy: -319.418 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.907 local terms energy: -147.827098 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -40.738 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -481.550547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.550547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419718 (E_RNA) where: Base-Base interactions energy: -333.149 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.246 local terms energy: -149.024802 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -422.860295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.860295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.312841 (E_RNA) where: Base-Base interactions energy: -281.725 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.346 local terms energy: -141.241445 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -29.057 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: 13 Temperature: 1.350000 Total energy: -421.705813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.705813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.580753 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.409 local terms energy: -123.810447 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -32.858 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -596.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863515 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.399 local terms energy: -197.886424 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -583.101729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828896 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -181.922 Base-Backbone interact. energy: -1.306 local terms energy: -185.305594 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -55.097 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -575.979922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116348 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.030 local terms energy: -183.331469 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.442 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -578.947321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280763 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -167.282 Base-Backbone interact. energy: 0.282 local terms energy: -184.300864 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.183 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -528.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.903340 (E_RNA) where: Base-Base interactions energy: -342.142 where: short stacking energy: -147.116 Base-Backbone interact. energy: 2.820 local terms energy: -189.581350 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.761 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -505.250489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509700 (E_RNA) where: Base-Base interactions energy: -317.668 where: short stacking energy: -142.663 Base-Backbone interact. energy: -1.089 local terms energy: -186.752528 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -47.519 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -515.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948794 (E_RNA) where: Base-Base interactions energy: -354.780 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.440 local terms energy: -160.728974 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -42.154 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -475.206884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077092 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -138.898 Base-Backbone interact. energy: 0.914 local terms energy: -161.164623 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -435.537039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.537039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419426 (E_RNA) where: Base-Base interactions energy: -299.774 where: short stacking energy: -127.479 Base-Backbone interact. energy: -3.127 local terms energy: -133.518225 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -408.585970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.585970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.289613 (E_RNA) where: Base-Base interactions energy: -278.020 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.078 local terms energy: -131.192084 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -26.365 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: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -591.400039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962414 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.156 local terms energy: -197.145840 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -595.099218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311339 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.518 local terms energy: -196.938711 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -600.162094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109984 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -186.212 Base-Backbone interact. energy: -0.198 local terms energy: -198.710953 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -58.512 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -564.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286955 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -176.218 Base-Backbone interact. energy: -1.405 local terms energy: -176.336538 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.114 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -551.380440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248698 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -157.429 Base-Backbone interact. energy: 3.845 local terms energy: -175.131611 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.530 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -545.522203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493950 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.500 local terms energy: -170.748771 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -505.822381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067217 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.759 local terms energy: -152.659503 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.502835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.124809 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -129.539 Base-Backbone interact. energy: -2.322 local terms energy: -150.468749 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -32.307 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -430.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825925 (E_RNA) where: Base-Base interactions energy: -283.947 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.170 local terms energy: -146.708375 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -27.729 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: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -409.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.142296 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.281 local terms energy: -135.491005 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -612.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.674693 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.834 local terms energy: -197.363560 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -578.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652085 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.967 local terms energy: -179.123240 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -585.554857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940374 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -163.819 Base-Backbone interact. energy: 0.686 local terms energy: -194.457261 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -584.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780789 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -178.838 Base-Backbone interact. energy: -0.097 local terms energy: -183.118062 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -549.143120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520360 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.263 local terms energy: -175.345021 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -547.806874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810496 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.667 local terms energy: -174.945589 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -495.159166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.159166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204070 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -139.549 Base-Backbone interact. energy: 1.108 local terms energy: -162.138105 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -452.935167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.203833 (E_RNA) where: Base-Base interactions energy: -297.249 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.364 local terms energy: -155.590591 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -31.310 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -447.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.582982 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -122.348 Base-Backbone interact. energy: 1.875 local terms energy: -151.930928 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -33.880 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -388.498430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.923192 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.346 local terms energy: -143.862421 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -31.964 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -604.938068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284146 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -184.026 Base-Backbone interact. energy: -0.022 local terms energy: -203.902986 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -58.105 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -612.166425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.136147 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.006 local terms energy: -196.412108 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -59.047 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -583.634732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768882 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.393 local terms energy: -195.682767 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -562.120369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777035 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.674 local terms energy: -184.320741 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -559.297527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507351 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.340 local terms energy: -180.377612 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -534.373301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180581 (E_RNA) where: Base-Base interactions energy: -351.650 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.402 local terms energy: -183.128632 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -47.161 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -501.638915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154657 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -147.072 Base-Backbone interact. energy: 0.795 local terms energy: -145.525195 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -36.369 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -466.751841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.751841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269506 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.097 local terms energy: -143.208454 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -36.554 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -435.618265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.618265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.728670 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -123.869 Base-Backbone interact. energy: -1.864 local terms energy: -134.332400 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -409.287435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.287435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.314156 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.475 local terms energy: -125.786334 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -605.775027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.775027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363802 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -182.124 Base-Backbone interact. energy: -1.114 local terms energy: -195.758082 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -60.306 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -593.938521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654657 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -177.956 Base-Backbone interact. energy: -2.276 local terms energy: -189.906878 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -571.828487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151764 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.074 local terms energy: -187.063671 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -560.781929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622222 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.161 local terms energy: -178.002912 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -560.130222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812584 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -142.036 Base-Backbone interact. energy: 0.103 local terms energy: -183.741336 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -528.966507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.243717 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -150.513 Base-Backbone interact. energy: 1.178 local terms energy: -172.535417 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -524.024551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.518193 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.155 local terms energy: -163.378021 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -41.491 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -480.421465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.025136 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.157 local terms energy: -163.629187 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -473.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.189639 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.971 local terms energy: -151.728778 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -38.848 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -393.502610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.502610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745369 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.276 local terms energy: -146.580133 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -25.355 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -621.184448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.184448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700699 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -190.860 Base-Backbone interact. energy: -0.585 local terms energy: -206.475965 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -63.592 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: 19 Temperature: 0.950000 Total energy: -584.515546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183259 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -165.625 Base-Backbone interact. energy: -1.364 local terms energy: -201.787201 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -54.757 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -575.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071905 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.076 local terms energy: -182.386719 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -46.270 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -564.571363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702753 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.250 local terms energy: -173.015920 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -546.424789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.424789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470418 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.795 local terms energy: -179.872083 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -532.131373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709728 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.121 local terms energy: -177.268564 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -47.742 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -513.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566757 (E_RNA) where: Base-Base interactions energy: -352.314 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.081 local terms energy: -161.171804 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.932 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -505.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944235 (E_RNA) where: Base-Base interactions energy: -330.671 where: short stacking energy: -141.478 Base-Backbone interact. energy: -1.063 local terms energy: -175.209742 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -409.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.206183 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -121.886 Base-Backbone interact. energy: 0.965 local terms energy: -141.705119 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -409.084158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.084158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276048 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -113.155 Base-Backbone interact. energy: -1.052 local terms energy: -139.011476 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -24.075 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: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.080711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213965 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -182.441 Base-Backbone interact. energy: -0.029 local terms energy: -197.772474 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -54.909 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -580.066397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032901 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.378 local terms energy: -195.024946 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -590.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062463 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.252 local terms energy: -189.890331 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -556.571246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035565 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -167.826 Base-Backbone interact. energy: -1.468 local terms energy: -165.636913 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.260 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.373702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453932 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.043 local terms energy: -167.098361 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -518.375175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168590 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.248 local terms energy: -173.922510 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -514.102104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.102104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870990 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.987 local terms energy: -168.976103 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -44.901 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -481.613259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763599 (E_RNA) where: Base-Base interactions energy: -331.327 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.315 local terms energy: -150.121851 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -36.126 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -403.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.504441 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.085 local terms energy: -139.222070 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -394.358638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.358638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.671401 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.501 local terms energy: -137.362887 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -609.559072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313122 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -177.009 Base-Backbone interact. energy: -1.050 local terms energy: -198.127399 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -595.989886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478571 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -173.320 Base-Backbone interact. energy: 0.680 local terms energy: -195.275996 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -564.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980540 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.305 local terms energy: -170.886054 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355321 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.797 local terms energy: -180.347006 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -54.643 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -528.594730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002028 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -143.147 Base-Backbone interact. energy: 0.054 local terms energy: -169.316379 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -520.566968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663588 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -150.295 Base-Backbone interact. energy: -1.189 local terms energy: -175.011129 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -490.165223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698875 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -149.489 Base-Backbone interact. energy: -1.090 local terms energy: -161.929705 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -37.921 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -485.124834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.230637 (E_RNA) where: Base-Base interactions energy: -325.137 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.188 local terms energy: -160.905800 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -410.102787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.102787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300046 (E_RNA) where: Base-Base interactions energy: -278.393 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.396 local terms energy: -131.511206 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -29.828 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -419.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.588079 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.529 local terms energy: -128.137614 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -35.239 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -611.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062061 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -179.031 Base-Backbone interact. energy: -0.310 local terms energy: -188.591055 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -605.047862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152477 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.720 local terms energy: -191.750646 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -56.938 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -575.354598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529584 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -159.597 Base-Backbone interact. energy: -1.245 local terms energy: -187.231775 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -565.910410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319052 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.055 local terms energy: -194.085712 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -545.455038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631640 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.129 local terms energy: -179.636665 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -520.019449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.019449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020253 (E_RNA) where: Base-Base interactions energy: -353.557 where: short stacking energy: -142.985 Base-Backbone interact. energy: 0.334 local terms energy: -167.796566 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -496.200443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908775 (E_RNA) where: Base-Base interactions energy: -337.790 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.073 local terms energy: -160.045730 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -490.179421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.901291 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.301 local terms energy: -151.215418 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -40.573 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -445.520699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.520699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.758500 (E_RNA) where: Base-Base interactions energy: -301.974 where: short stacking energy: -132.759 Base-Backbone interact. energy: 0.386 local terms energy: -144.170446 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -31.426 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -401.594853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.594853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.034494 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -118.930 Base-Backbone interact. energy: -1.324 local terms energy: -125.701871 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -617.260446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.260446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.223211 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.541 local terms energy: -199.435570 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -52.603 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -602.110554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721115 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.376 local terms energy: -195.807412 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -54.398 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -585.728168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524745 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.288 local terms energy: -169.948811 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.342 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.803911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284480 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.177 local terms energy: -171.368098 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -532.084163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332463 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.507 local terms energy: -176.751903 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.166 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: 23 Temperature: 1.150000 Total energy: -519.710451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356328 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.765 local terms energy: -174.220712 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.809 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -515.192757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016657 (E_RNA) where: Base-Base interactions energy: -354.887 where: short stacking energy: -142.930 Base-Backbone interact. energy: 1.116 local terms energy: -162.245076 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -43.620 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -486.895890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579321 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.414 local terms energy: -149.314013 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -428.949238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.949238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.697912 (E_RNA) where: Base-Base interactions energy: -289.008 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.369 local terms energy: -140.320182 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -400.627631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.525003 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -116.295 Base-Backbone interact. energy: 0.598 local terms energy: -127.945425 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.135228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887131 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.065 local terms energy: -190.008572 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -52.525 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -587.855149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132715 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -177.101 Base-Backbone interact. energy: 0.038 local terms energy: -181.892552 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -49.044 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -581.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767218 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.477 local terms energy: -176.531089 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -564.368591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691127 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.165 local terms energy: -180.553727 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -529.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358974 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -158.178 Base-Backbone interact. energy: 0.333 local terms energy: -180.303273 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -511.679724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834055 (E_RNA) where: Base-Base interactions energy: -330.762 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.192 local terms energy: -180.879376 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -44.447 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -498.506479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.506479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636314 (E_RNA) where: Base-Base interactions energy: -334.626 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.696 local terms energy: -164.314850 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -494.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158313 (E_RNA) where: Base-Base interactions energy: -336.184 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.056 local terms energy: -158.918807 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -46.589 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -445.607389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.607389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.128445 (E_RNA) where: Base-Base interactions energy: -295.679 where: short stacking energy: -119.549 Base-Backbone interact. energy: -1.215 local terms energy: -149.234131 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -396.360446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.360446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.910874 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -121.377 Base-Backbone interact. energy: -1.497 local terms energy: -133.745783 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -595.128845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773678 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -170.813 Base-Backbone interact. energy: -1.223 local terms energy: -192.582024 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.043 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -595.434038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234178 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -173.991 Base-Backbone interact. energy: 1.255 local terms energy: -184.363237 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -56.986 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -574.914482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842524 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.414 local terms energy: -189.052193 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -55.950 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -552.235610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981068 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.459 local terms energy: -178.697648 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -48.551 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -526.399968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559013 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -148.527 Base-Backbone interact. energy: 4.940 local terms energy: -173.620182 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -519.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996725 (E_RNA) where: Base-Base interactions energy: -351.477 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.234 local terms energy: -168.285305 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -42.705 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -496.532143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.532143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008513 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -133.458 Base-Backbone interact. energy: 0.274 local terms energy: -164.079164 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -468.772776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.772776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.284815 (E_RNA) where: Base-Base interactions energy: -308.080 where: short stacking energy: -124.218 Base-Backbone interact. energy: 0.044 local terms energy: -161.248171 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.041 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -425.467929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.467929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.741116 (E_RNA) where: Base-Base interactions energy: -281.454 where: short stacking energy: -121.708 Base-Backbone interact. energy: -1.841 local terms energy: -142.445823 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -385.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357874 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.709 local terms energy: -121.960102 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -609.075797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.221821 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -182.994 Base-Backbone interact. energy: -0.060 local terms energy: -193.955533 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -602.802268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.569848 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.220 local terms energy: -191.707760 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -53.165 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -578.435247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266942 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.119 local terms energy: -188.667614 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -548.315603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.315603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395761 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.306 local terms energy: -181.666385 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -526.544266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386683 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.876 local terms energy: -175.792770 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -529.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220728 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.407 local terms energy: -163.834992 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.876 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.374797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570586 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.996 local terms energy: -153.031849 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -474.315701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987450 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.999 local terms energy: -156.265627 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -38.192 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: 26 Temperature: 1.300000 Total energy: -389.576411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.022179 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -96.001 Base-Backbone interact. energy: 0.919 local terms energy: -147.406764 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -430.966864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.354554 (E_RNA) where: Base-Base interactions energy: -281.322 where: short stacking energy: -112.206 Base-Backbone interact. energy: 3.786 local terms energy: -153.818875 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -34.197 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: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -604.288800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590879 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -195.805 Base-Backbone interact. energy: -1.047 local terms energy: -189.825906 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -589.559195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137739 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.034 local terms energy: -191.855958 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -572.818596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182100 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.662 local terms energy: -170.308862 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.824 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -550.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159038 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -162.050 Base-Backbone interact. energy: -1.010 local terms energy: -181.959872 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.862 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -539.561133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352928 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.269 local terms energy: -168.430576 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -44.623 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -493.610767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336040 (E_RNA) where: Base-Base interactions energy: -326.115 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.161 local terms energy: -168.060129 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -44.467 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -517.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.461688 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -149.829 Base-Backbone interact. energy: 0.714 local terms energy: -169.619746 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.127 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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -471.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797253 (E_RNA) where: Base-Base interactions energy: -325.950 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.309 local terms energy: -147.538492 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -419.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.903667 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.418 local terms energy: -146.679646 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -28.544 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -397.850092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.527860 (E_RNA) where: Base-Base interactions energy: -269.250 where: short stacking energy: -110.428 Base-Backbone interact. energy: 0.268 local terms energy: -129.546399 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -26.332 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -607.034998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127298 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.039 local terms energy: -206.785311 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -587.574094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851108 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.308 local terms energy: -199.890071 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -590.139419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146041 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -182.092 Base-Backbone interact. energy: -0.096 local terms energy: -194.497261 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -557.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470546 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -160.141 Base-Backbone interact. energy: 0.009 local terms energy: -174.385268 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -548.440401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.690526 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -155.643 Base-Backbone interact. energy: 0.684 local terms energy: -179.642250 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -499.107082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954514 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.112 local terms energy: -161.665730 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -41.550 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -525.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763588 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -161.346 Base-Backbone interact. energy: -1.071 local terms energy: -163.220981 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.665 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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -453.186562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431083 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.608 local terms energy: -138.728290 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -31.238 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -432.956450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.956450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366336 (E_RNA) where: Base-Base interactions energy: -299.268 where: short stacking energy: -128.795 Base-Backbone interact. energy: -1.217 local terms energy: -132.881848 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -27.136 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -379.854762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.943368 (E_RNA) where: Base-Base interactions energy: -262.301 where: short stacking energy: -104.907 Base-Backbone interact. energy: 1.776 local terms energy: -119.417970 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -21.097 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -615.330824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300705 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -183.499 Base-Backbone interact. energy: 0.055 local terms energy: -200.239452 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -57.863 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -584.726207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574723 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.085 local terms energy: -195.971544 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -585.192066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902441 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -179.726 Base-Backbone interact. energy: -0.843 local terms energy: -184.571158 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -559.540478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679881 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.835 local terms energy: -181.235764 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -548.795909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010592 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.135 local terms energy: -170.239347 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -538.165135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831022 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.497 local terms energy: -177.727695 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.567 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -495.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722915 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.479 local terms energy: -162.366767 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -32.395 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: 29 Temperature: 1.250000 Total energy: -441.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.268701 (E_RNA) where: Base-Base interactions energy: -286.472 where: short stacking energy: -121.701 Base-Backbone interact. energy: 0.256 local terms energy: -156.052346 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -32.892 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -434.941900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.941900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.637238 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.941 local terms energy: -144.075985 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -440.701135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.701135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538677 (E_RNA) where: Base-Base interactions energy: -302.098 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.708 local terms energy: -138.732196 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -34.258 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -610.443420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446384 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -194.126 Base-Backbone interact. energy: -0.109 local terms energy: -186.390470 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -598.712684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.712684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231686 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -182.315 Base-Backbone interact. energy: -0.114 local terms energy: -182.456615 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -563.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.166066 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.517 local terms energy: -173.989862 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -555.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363957 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.159 local terms energy: -174.095548 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -554.018720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995087 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -159.551 Base-Backbone interact. energy: 1.230 local terms energy: -182.612709 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -520.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118324 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.351 local terms energy: -170.238448 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.303 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: 30 Temperature: 1.200000 Total energy: -465.966766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.265154 (E_RNA) where: Base-Base interactions energy: -321.140 where: short stacking energy: -136.189 Base-Backbone interact. energy: 1.063 local terms energy: -147.188163 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -502.528995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039535 (E_RNA) where: Base-Base interactions energy: -343.747 where: short stacking energy: -132.698 Base-Backbone interact. energy: 4.355 local terms energy: -164.646835 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -474.204266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.204266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940276 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.136 local terms energy: -150.098436 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -442.825039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.259354 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -133.295 Base-Backbone interact. energy: 0.431 local terms energy: -144.107850 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.139 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -611.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761596 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.233 local terms energy: -194.974603 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.544903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774235 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -180.827 Base-Backbone interact. energy: 5.659 local terms energy: -200.488107 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -59.892 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -554.761601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453494 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.386 local terms energy: -179.610476 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -48.007 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -547.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178534 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.043 local terms energy: -172.740583 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -561.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763911 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.034 local terms energy: -164.888487 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -510.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510939 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.240 local terms energy: -162.047255 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -49.142 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -463.798212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.798212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.382693 (E_RNA) where: Base-Base interactions energy: -308.495 where: short stacking energy: -125.364 Base-Backbone interact. energy: -1.588 local terms energy: -155.299281 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -502.881926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835047 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -136.438 Base-Backbone interact. energy: 0.126 local terms energy: -154.141632 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -449.190132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.322203 (E_RNA) where: Base-Base interactions energy: -286.170 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.210 local terms energy: -163.942539 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -443.509601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.509601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.207178 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.421 local terms energy: -143.573014 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -630.278414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.278414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.910350 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -193.898 Base-Backbone interact. energy: -1.360 local terms energy: -193.512516 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -56.558 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -598.701981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623154 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.586 local terms energy: -188.078667 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -571.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788971 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -163.619 Base-Backbone interact. energy: -1.467 local terms energy: -188.373931 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -552.149727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671202 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.132 local terms energy: -187.283574 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.630049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298047 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.043 local terms energy: -174.034262 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.468 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -532.339768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.339768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528668 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.565 local terms energy: -166.907845 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912398 (E_RNA) where: Base-Base interactions energy: -349.031 where: short stacking energy: -142.086 Base-Backbone interact. energy: -1.002 local terms energy: -160.879739 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -455.622268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.972513 (E_RNA) where: Base-Base interactions energy: -314.719 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.605 local terms energy: -140.649431 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.513 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -448.098604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.709593 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -118.692 Base-Backbone interact. energy: 2.176 local terms energy: -156.712677 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -453.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.994474 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.609 local terms energy: -140.983300 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -617.825553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.825553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985701 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -190.867 Base-Backbone interact. energy: -0.098 local terms energy: -196.009747 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -593.545534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685397 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.777 local terms energy: -199.972241 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108847 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.496 local terms energy: -185.948236 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001616 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -160.530 Base-Backbone interact. energy: -1.166 local terms energy: -174.532109 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -46.097 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.203613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.203613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720443 (E_RNA) where: Base-Base interactions energy: -354.574 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.796 local terms energy: -165.350805 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -534.966585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.966585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697963 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -146.570 Base-Backbone interact. energy: -1.621 local terms energy: -154.203921 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -41.240 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -516.474854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.474854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727464 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.464 local terms energy: -157.054875 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -465.387143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869893 (E_RNA) where: Base-Base interactions energy: -322.962 where: short stacking energy: -128.565 Base-Backbone interact. energy: 2.448 local terms energy: -145.355396 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -34.376 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -443.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423284 (E_RNA) where: Base-Base interactions energy: -296.391 where: short stacking energy: -129.890 Base-Backbone interact. energy: -1.017 local terms energy: -146.014814 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -437.978893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.978893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259527 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.528 local terms energy: -147.509741 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.155 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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -611.367943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.333976 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -188.853 Base-Backbone interact. energy: -0.045 local terms energy: -189.720865 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -54.649 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -591.440984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665316 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -174.026 Base-Backbone interact. energy: 1.014 local terms energy: -194.899455 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -54.129 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -575.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887564 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.698 local terms energy: -174.145760 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -563.157019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501660 (E_RNA) where: Base-Base interactions energy: -380.984 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.232 local terms energy: -182.285768 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -43.025 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.171921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.171921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312772 (E_RNA) where: Base-Base interactions energy: -349.582 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.276 local terms energy: -167.454658 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -508.216369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.081224 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.769 local terms energy: -160.660289 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -514.319160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188282 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -139.786 Base-Backbone interact. energy: -1.359 local terms energy: -158.756843 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -444.661044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.661044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307919 (E_RNA) where: Base-Base interactions energy: -295.585 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.340 local terms energy: -149.383563 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -34.192 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -414.421101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.421101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649965 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.437 local terms energy: -144.196411 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -432.850288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.850288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763827 (E_RNA) where: Base-Base interactions energy: -282.984 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.029 local terms energy: -151.750660 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -612.028676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876269 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.477 local terms energy: -190.634033 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -600.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969429 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -176.145 Base-Backbone interact. energy: -1.018 local terms energy: -184.985856 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.655564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135813 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.063 local terms energy: -180.635437 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -552.978883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872086 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.111 local terms energy: -182.825346 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.450603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886594 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.197 local terms energy: -146.708365 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -511.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712394 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.553 local terms energy: -166.720999 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -504.114239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765567 (E_RNA) where: Base-Base interactions energy: -350.735 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.244 local terms energy: -153.786531 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -42.434 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -454.524129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818934 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.691 local terms energy: -148.717980 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -34.001 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: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -429.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.422822 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -127.352 Base-Backbone interact. energy: 3.440 local terms energy: -145.964210 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -33.459 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -411.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.826538 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -117.038 Base-Backbone interact. energy: 1.983 local terms energy: -134.562058 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -627.090409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.797439 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -176.950 Base-Backbone interact. energy: -1.337 local terms energy: -195.507968 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -52.549 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -590.500060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516656 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.432 local terms energy: -196.193102 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.652 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -551.986460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761307 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -180.842 Base-Backbone interact. energy: -0.184 local terms energy: -172.379596 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -55.656 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -550.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.979039 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -151.288 Base-Backbone interact. energy: -1.266 local terms energy: -170.268889 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.432 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -559.857151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426274 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -162.111 Base-Backbone interact. energy: 1.188 local terms energy: -180.691563 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -462.752751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.413783 (E_RNA) where: Base-Base interactions energy: -313.292 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.444 local terms energy: -149.677966 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -515.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227619 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.045 local terms energy: -165.790880 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -438.584336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.584336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.279331 (E_RNA) where: Base-Base interactions energy: -295.487 where: short stacking energy: -120.461 Base-Backbone interact. energy: 0.387 local terms energy: -144.178857 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -31.118 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -441.530185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.530185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.177363 (E_RNA) where: Base-Base interactions energy: -295.816 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.798 local terms energy: -145.563400 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -28.363 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -436.614557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.614557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.111877 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -117.932 Base-Backbone interact. energy: -1.014 local terms energy: -144.447300 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -33.440 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -640.453299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.000085 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.625 local terms energy: -198.250627 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -581.678006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345482 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.491 local terms energy: -202.984998 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -52.936 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -584.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100484 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.878 local terms energy: -174.739425 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.566 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -562.691273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361587 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -158.835 Base-Backbone interact. energy: 0.152 local terms energy: -180.419294 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -46.559 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -542.268471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205203 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.414 local terms energy: -170.828617 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -518.872761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.151188 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -152.338 Base-Backbone interact. energy: 1.143 local terms energy: -168.242103 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -450.573544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.573544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.832999 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -123.071 Base-Backbone interact. energy: 0.467 local terms energy: -155.444091 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -474.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.880176 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.594 local terms energy: -154.463435 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -422.130564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.130564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.726680 (E_RNA) where: Base-Base interactions energy: -290.226 where: short stacking energy: -110.923 Base-Backbone interact. energy: 0.113 local terms energy: -132.613714 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -27.034 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -424.995664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.995664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.424294 (E_RNA) where: Base-Base interactions energy: -293.230 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.892 local terms energy: -131.302192 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -28.200 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -627.090954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.819846 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.563 local terms energy: -187.778902 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -56.725 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -585.682621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117125 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.299 local terms energy: -183.776161 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -50.412 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -551.764382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776950 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.754 local terms energy: -188.668970 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -574.254477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029430 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -163.591 Base-Backbone interact. energy: 4.216 local terms energy: -186.871414 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -44.381 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -547.690169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.295291 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -158.120 Base-Backbone interact. energy: -1.283 local terms energy: -178.161495 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -542.467839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412551 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.618 local terms energy: -176.346613 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -461.862178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.388026 (E_RNA) where: Base-Base interactions energy: -319.980 where: short stacking energy: -127.739 Base-Backbone interact. energy: 1.095 local terms energy: -143.503273 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.641 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -460.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693723 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -123.207 Base-Backbone interact. energy: 0.822 local terms energy: -147.258014 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.344 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -471.138963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234117 (E_RNA) where: Base-Base interactions energy: -318.871 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.283 local terms energy: -153.080010 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -410.348878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.348878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.258655 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -131.447 Base-Backbone interact. energy: 1.516 local terms energy: -128.678255 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -637.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.030804 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -184.040 Base-Backbone interact. energy: -0.142 local terms energy: -205.535828 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -56.522 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -606.016664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556593 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -178.723 Base-Backbone interact. energy: -1.307 local terms energy: -197.931743 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -56.632 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -570.932249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290497 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -181.113 Base-Backbone interact. energy: -0.446 local terms energy: -186.794093 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -572.257337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198011 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.175 local terms energy: -185.285827 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -556.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893524 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.408 local terms energy: -181.081415 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -56.466 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -546.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.049550 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.651 local terms energy: -178.674379 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -452.290772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.290772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.511197 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.849 local terms energy: -146.138200 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -33.546 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -516.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.397936 (E_RNA) where: Base-Base interactions energy: -350.914 where: short stacking energy: -157.756 Base-Backbone interact. energy: 0.097 local terms energy: -165.581258 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -55.133 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -419.981470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.981470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536296 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -117.008 Base-Backbone interact. energy: -1.177 local terms energy: -133.936617 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -26.117 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -398.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.727469 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.267 local terms energy: -151.334941 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -25.865 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -610.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.275862 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -186.806 Base-Backbone interact. energy: -0.124 local terms energy: -193.767730 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -614.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687748 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.397 local terms energy: -192.248631 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -55.361 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.125666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476121 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.040 local terms energy: -173.645454 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -549.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504022 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -156.899 Base-Backbone interact. energy: -1.225 local terms energy: -185.970856 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -568.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585237 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.141 local terms energy: -179.905161 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -539.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809969 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.271 local terms energy: -183.535337 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -521.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458368 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.040 local terms energy: -157.236023 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.291 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -444.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.240082 (E_RNA) where: Base-Base interactions energy: -294.134 where: short stacking energy: -139.136 Base-Backbone interact. energy: 0.701 local terms energy: -151.806297 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -440.889059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.490490 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.949 local terms energy: -146.934817 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -385.956756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.956756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.398979 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -98.242 Base-Backbone interact. energy: 0.059 local terms energy: -144.983792 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -604.705922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446847 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.523 local terms energy: -198.036521 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -620.317353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.317353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.304518 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -178.245 Base-Backbone interact. energy: -1.140 local terms energy: -193.593326 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -578.831361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928377 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.120 local terms energy: -185.071995 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -569.293059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037549 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.041 local terms energy: -185.657110 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -53.954 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.997605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348303 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.600 local terms energy: -182.117620 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -531.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816389 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -151.019 Base-Backbone interact. energy: 0.542 local terms energy: -174.598768 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -514.905331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829372 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.130 local terms energy: -167.386281 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -436.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.715791 (E_RNA) where: Base-Base interactions energy: -294.763 where: short stacking energy: -123.984 Base-Backbone interact. energy: -1.494 local terms energy: -141.458296 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -428.954689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.954689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.296174 (E_RNA) where: Base-Base interactions energy: -300.285 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.084 local terms energy: -129.926546 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -425.523292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.017408 (E_RNA) where: Base-Base interactions energy: -290.286 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.851 local terms energy: -134.880140 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.869 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.512497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.512497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.435976 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.018 local terms energy: -195.122299 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.834 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -610.298745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.979645 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.620 local terms energy: -188.642260 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -47.671 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -583.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009048 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.021 local terms energy: -190.119577 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -47.700 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -567.111057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690861 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.425 local terms energy: -185.313147 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -555.198234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453548 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.013 local terms energy: -174.814161 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -529.000157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.000157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714862 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.602 local terms energy: -160.608403 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -42.312 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -498.597698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.631979 (E_RNA) where: Base-Base interactions energy: -352.675 where: short stacking energy: -141.574 Base-Backbone interact. energy: 5.671 local terms energy: -151.627338 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -43.000 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -473.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.758406 (E_RNA) where: Base-Base interactions energy: -319.625 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.335 local terms energy: -153.798021 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -37.263 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -405.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.569345 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.259 local terms energy: -130.058075 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.945 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: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -400.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.046903 (E_RNA) where: Base-Base interactions energy: -260.468 where: short stacking energy: -100.718 Base-Backbone interact. energy: -1.248 local terms energy: -139.330755 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.823 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.750513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324013 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -171.262 Base-Backbone interact. energy: -1.095 local terms energy: -192.270155 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -53.766 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -617.671281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.671281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.757641 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.568 local terms energy: -182.285130 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -578.468633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450049 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -167.384 Base-Backbone interact. energy: 0.187 local terms energy: -177.119264 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -557.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823945 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.524 local terms energy: -189.819196 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -48.333 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -537.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006027 (E_RNA) where: Base-Base interactions energy: -355.008 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.676 local terms energy: -182.321979 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.764489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488386 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -153.840 Base-Backbone interact. energy: 1.866 local terms energy: -154.563227 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -537.254997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.786833 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.016 local terms energy: -164.424666 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.154 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -430.532403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.532403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.305854 (E_RNA) where: Base-Base interactions energy: -294.042 where: short stacking energy: -121.698 Base-Backbone interact. energy: 2.358 local terms energy: -139.621570 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -447.659709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.659709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.042703 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.833 local terms energy: -161.514627 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -36.400 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -408.624901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.624901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.018835 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.775 local terms energy: -147.640916 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -29.941 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -622.648591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775556 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.952 local terms energy: -199.872312 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.935800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297394 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.056 local terms energy: -185.196219 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -52.375 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: 44 Temperature: 1.000000 Total energy: -574.681123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180697 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.662 local terms energy: -189.992520 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -554.174594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654400 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.631 local terms energy: -176.073140 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -551.589884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548432 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.772 local terms energy: -180.718166 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -514.565325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.276049 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.213 local terms energy: -169.228580 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.234 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -512.314376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119115 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.626 local terms energy: -157.982847 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -449.330049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.330049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.907854 (E_RNA) where: Base-Base interactions energy: -294.499 where: short stacking energy: -110.792 Base-Backbone interact. energy: -1.139 local terms energy: -154.270707 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -456.426761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.605912 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.970 local terms energy: -148.603159 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.897 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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -412.108446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.108446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.831236 (E_RNA) where: Base-Base interactions energy: -268.803 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.339 local terms energy: -143.689190 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -630.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.015805 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -182.060 Base-Backbone interact. energy: 0.123 local terms energy: -198.683881 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -60.685 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850533 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.054 local terms energy: -184.482938 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.316077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.960915 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -178.326 Base-Backbone interact. energy: -1.338 local terms energy: -177.229711 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -555.882447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887081 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -155.633 Base-Backbone interact. energy: 1.885 local terms energy: -189.087469 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -47.002 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -541.458250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640385 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -165.662 Base-Backbone interact. energy: 1.135 local terms energy: -183.083963 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.852 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -516.361347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.361347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711394 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.262 local terms energy: -163.246244 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -36.648 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -478.917888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.705961 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.175 local terms energy: -161.747548 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -39.084 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -459.743536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.743536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910105 (E_RNA) where: Base-Base interactions energy: -315.379 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.433 local terms energy: -144.098855 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -27.075 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -451.601102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.601102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.878563 (E_RNA) where: Base-Base interactions energy: -297.669 where: short stacking energy: -125.244 Base-Backbone interact. energy: 0.277 local terms energy: -154.486746 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.560 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -380.217582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066090 (E_RNA) where: Base-Base interactions energy: -239.941 where: short stacking energy: -106.571 Base-Backbone interact. energy: 0.468 local terms energy: -143.592216 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -641.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.767879 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.394 local terms energy: -194.646013 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -586.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.732946 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -169.216 Base-Backbone interact. energy: -1.161 local terms energy: -188.706881 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -574.786145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733153 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.165 local terms energy: -191.800236 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -579.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798542 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.745 local terms energy: -188.112505 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -524.812701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.812701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.962368 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.367 local terms energy: -168.917038 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -534.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653437 (E_RNA) where: Base-Base interactions energy: -354.435 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.576 local terms energy: -180.641957 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -493.686106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.686106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309266 (E_RNA) where: Base-Base interactions energy: -331.293 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.677 local terms energy: -162.339414 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -34.603 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: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -451.371058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.371058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.670011 (E_RNA) where: Base-Base interactions energy: -294.199 where: short stacking energy: -118.994 Base-Backbone interact. energy: 1.542 local terms energy: -159.013380 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -32.453 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -446.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.700346 (E_RNA) where: Base-Base interactions energy: -289.789 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.280 local terms energy: -156.631332 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -44.770 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -400.385019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.385019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.648203 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -105.504 Base-Backbone interact. energy: 1.765 local terms energy: -127.167424 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -646.337088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.301328 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -174.657 Base-Backbone interact. energy: -1.388 local terms energy: -205.976424 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -595.961809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596719 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.808 local terms energy: -186.321770 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -566.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440261 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.274 local terms energy: -185.440436 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -46.822 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -555.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561235 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.376 local terms energy: -171.352553 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.469753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.469753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.022078 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.164 local terms energy: -170.289112 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -498.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.920591 (E_RNA) where: Base-Base interactions energy: -347.333 where: short stacking energy: -153.308 Base-Backbone interact. energy: 0.561 local terms energy: -152.148334 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -45.055 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -461.105792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.105792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.948380 (E_RNA) where: Base-Base interactions energy: -308.544 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.577 local terms energy: -152.827336 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -35.461 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: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -464.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.333182 (E_RNA) where: Base-Base interactions energy: -312.329 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.169 local terms energy: -152.835870 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -450.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853262 (E_RNA) where: Base-Base interactions energy: -292.532 where: short stacking energy: -128.223 Base-Backbone interact. energy: 1.550 local terms energy: -159.870767 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -37.621 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -434.703242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.703242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.316342 (E_RNA) where: Base-Base interactions energy: -288.311 where: short stacking energy: -131.248 Base-Backbone interact. energy: 3.368 local terms energy: -150.372603 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -29.032 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -630.548385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.548385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.409623 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.714 local terms energy: -197.573300 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -591.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759392 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.690 local terms energy: -191.266477 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -587.546498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555773 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -168.740 Base-Backbone interact. energy: 0.946 local terms energy: -189.524710 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -49.357 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: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -560.659564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723539 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.894 local terms energy: -189.535548 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.659 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -513.323098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.679918 (E_RNA) where: Base-Base interactions energy: -341.158 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.173 local terms energy: -172.348306 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -486.725893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.950964 (E_RNA) where: Base-Base interactions energy: -328.310 where: short stacking energy: -133.954 Base-Backbone interact. energy: -1.849 local terms energy: -157.792440 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -464.865395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.865395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.868070 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.460 local terms energy: -150.741693 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.870 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -447.558417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.558417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.658460 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -130.063 Base-Backbone interact. energy: 1.331 local terms energy: -151.267615 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 3.100 (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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -450.615605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.409704 (E_RNA) where: Base-Base interactions energy: -302.272 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.345 local terms energy: -149.792837 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -437.593686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.593686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.335499 (E_RNA) where: Base-Base interactions energy: -286.186 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.585 local terms energy: -152.564998 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -631.868667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.868667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612038 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.345 local terms energy: -199.716868 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -53.226 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -581.075578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383535 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.791 local terms energy: -184.587759 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.652230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271012 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.622 local terms energy: -170.515176 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -581.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871447 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -178.157 Base-Backbone interact. energy: -0.324 local terms energy: -184.559315 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -52.856 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.274469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924878 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -146.101 Base-Backbone interact. energy: -2.093 local terms energy: -172.665271 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.887 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -486.254660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.254660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447207 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.250 local terms energy: -166.812872 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -480.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.816277 (E_RNA) where: Base-Base interactions energy: -332.761 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.552 local terms energy: -146.503743 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -33.320 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -448.218406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.271750 (E_RNA) where: Base-Base interactions energy: -302.119 where: short stacking energy: -127.114 Base-Backbone interact. energy: -1.141 local terms energy: -146.011695 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -455.289310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645758 (E_RNA) where: Base-Base interactions energy: -305.387 where: short stacking energy: -132.221 Base-Backbone interact. energy: 0.045 local terms energy: -150.303972 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.576 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -449.040339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.559463 (E_RNA) where: Base-Base interactions energy: -292.469 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.416 local terms energy: -156.674216 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -32.261 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.123224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.123224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707448 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -187.621 Base-Backbone interact. energy: -0.098 local terms energy: -199.185386 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -58.284 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -608.163640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790826 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.614 local terms energy: -188.277284 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -580.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275803 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.315 local terms energy: -177.499600 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.006410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722754 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.340 local terms energy: -192.491213 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -528.518659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.605242 (E_RNA) where: Base-Base interactions energy: -358.465 where: short stacking energy: -151.278 Base-Backbone interact. energy: -1.076 local terms energy: -170.063516 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -492.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614290 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -149.233 Base-Backbone interact. energy: 1.240 local terms energy: -155.947849 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -39.482 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -469.256314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.763869 (E_RNA) where: Base-Base interactions energy: -320.061 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.690 local terms energy: -149.012587 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -31.740 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: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -456.356296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.356296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.874298 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.131 local terms energy: -159.475004 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.476 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -445.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.098085 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -127.224 Base-Backbone interact. energy: 1.448 local terms energy: -148.304788 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -31.803 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -448.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193579 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.603 local terms energy: -154.234705 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -618.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.220864 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.300 local terms energy: -202.636284 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -625.089677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.089677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984624 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -173.984 Base-Backbone interact. energy: -1.067 local terms energy: -189.210439 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037782 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.140 local terms energy: -189.479251 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -548.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011741 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.733 local terms energy: -176.924429 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -45.669 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -548.503863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001502 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.051 local terms energy: -178.084397 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -479.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837133 (E_RNA) where: Base-Base interactions energy: -323.774 where: short stacking energy: -125.445 Base-Backbone interact. energy: 0.018 local terms energy: -157.081572 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -35.859 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -467.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.433578 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.575 local terms energy: -145.732406 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -456.072030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.072030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.597812 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.269 local terms energy: -141.579132 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -38.147 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: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -424.979734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.979734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974911 (E_RNA) where: Base-Base interactions energy: -276.496 where: short stacking energy: -107.719 Base-Backbone interact. energy: -0.387 local terms energy: -149.091891 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -410.057627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.057627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640262 (E_RNA) where: Base-Base interactions energy: -280.907 where: short stacking energy: -124.456 Base-Backbone interact. energy: 0.716 local terms energy: -130.449036 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -31.599 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -630.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658711 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -176.568 Base-Backbone interact. energy: -2.602 local terms energy: -190.704266 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786093 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.383 local terms energy: -187.406146 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -54.467 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -575.299396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620089 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.760 local terms energy: -182.216618 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.715 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: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -549.217136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154587 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -156.451 Base-Backbone interact. energy: 0.595 local terms energy: -181.099266 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -49.924 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.208948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820781 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.689 local terms energy: -174.890394 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.452 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -492.311461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211649 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.830 local terms energy: -153.204693 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.431 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -477.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.832091 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.058 local terms energy: -158.923982 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -44.046 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -447.033825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.033825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364640 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -123.030 Base-Backbone interact. energy: -1.002 local terms energy: -163.986278 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -36.360 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -436.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771500 (E_RNA) where: Base-Base interactions energy: -301.331 where: short stacking energy: -120.728 Base-Backbone interact. energy: -2.287 local terms energy: -133.154395 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -412.254514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.254514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.740355 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -120.677 Base-Backbone interact. energy: -1.216 local terms energy: -149.769301 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -25.938 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -638.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.327335 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.201 local terms energy: -204.653859 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.103249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023143 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.785 local terms energy: -192.728266 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.066 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -578.621346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224805 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.742 local terms energy: -187.571533 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -549.607037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318983 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.095 local terms energy: -175.600467 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -41.667 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.968986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860265 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.539 local terms energy: -182.301509 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -44.018 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -504.167654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302361 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -143.523 Base-Backbone interact. energy: -1.653 local terms energy: -162.605372 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -511.937835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590386 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -149.453 Base-Backbone interact. energy: -1.170 local terms energy: -168.326282 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.421 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -431.331280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932959 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -108.031 Base-Backbone interact. energy: -1.510 local terms energy: -157.017166 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -29.020 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -465.383747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.554015 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.453 local terms energy: -158.414268 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -44.362 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -415.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567235 (E_RNA) where: Base-Base interactions energy: -284.062 where: short stacking energy: -124.804 Base-Backbone interact. energy: 1.881 local terms energy: -134.386031 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -636.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.071130 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.178 local terms energy: -193.158938 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -587.177326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592190 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.598 local terms energy: -186.752830 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -53.255 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -573.113222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215655 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.941 local terms energy: -184.777237 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -554.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095081 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.216 local terms energy: -171.104168 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -514.527734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.527734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745316 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.822 local terms energy: -165.523982 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -37.016 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -552.204831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876266 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.488 local terms energy: -171.775113 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -46.406 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -477.924303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.924303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412241 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.227 local terms energy: -163.668691 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -451.644628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.836491 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.479 local terms energy: -144.546078 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -33.204 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -445.878944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.878944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.552579 (E_RNA) where: Base-Base interactions energy: -307.866 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.149 local terms energy: -138.537610 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -402.072530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.072530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.775499 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.308 local terms energy: -143.700101 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -621.038720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.038720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.506207 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -174.054 Base-Backbone interact. energy: 0.799 local terms energy: -191.252251 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.502 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -588.232655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828427 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.494 local terms energy: -191.813497 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -53.819 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -579.905361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560527 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.204 local terms energy: -183.110183 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -541.007277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074138 (E_RNA) where: Base-Base interactions energy: -362.347 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.328 local terms energy: -179.399183 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -530.830645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.830645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975408 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.187 local terms energy: -169.690832 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.638 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: 55 Temperature: 1.150000 Total energy: -522.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316166 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.142 local terms energy: -166.913527 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -42.495 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -499.083723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756156 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.061 local terms energy: -157.761187 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -46.292 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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -457.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.922668 (E_RNA) where: Base-Base interactions energy: -302.389 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.331 local terms energy: -155.202991 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -437.548490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.548490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.926598 (E_RNA) where: Base-Base interactions energy: -284.539 where: short stacking energy: -114.793 Base-Backbone interact. energy: -1.007 local terms energy: -153.379719 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -399.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.720362 (E_RNA) where: Base-Base interactions energy: -275.090 where: short stacking energy: -120.205 Base-Backbone interact. energy: -1.219 local terms energy: -124.410715 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -25.685 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -628.310342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.310342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.618517 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.979 local terms energy: -198.702345 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -55.274 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -586.767633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547503 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.025 local terms energy: -193.593225 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -50.409 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -589.832348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899791 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.289 local terms energy: -190.492813 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -555.265362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893695 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -159.507 Base-Backbone interact. energy: 0.615 local terms energy: -181.177849 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -49.937 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -539.448096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.883239 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.030 local terms energy: -169.722905 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -45.621 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -540.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337242 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.006 local terms energy: -164.747428 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -482.680803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.680803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.161431 (E_RNA) where: Base-Base interactions energy: -332.510 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.162 local terms energy: -150.490225 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -44.407 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -455.343300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.343300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.540501 (E_RNA) where: Base-Base interactions energy: -288.482 where: short stacking energy: -112.295 Base-Backbone interact. energy: -0.811 local terms energy: -166.247987 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -35.074 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -417.505500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.283373 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -114.850 Base-Backbone interact. energy: 0.273 local terms energy: -142.954301 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -390.216179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.216179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908590 (E_RNA) where: Base-Base interactions energy: -266.643 where: short stacking energy: -109.473 Base-Backbone interact. energy: 0.950 local terms energy: -125.216204 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -641.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.802842 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -178.940 Base-Backbone interact. energy: 0.064 local terms energy: -199.555136 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -55.331 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576254 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.165 local terms energy: -190.756211 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -56.924 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -595.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434208 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.208 local terms energy: -194.059887 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292949 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -164.387 Base-Backbone interact. energy: -1.802 local terms energy: -186.674702 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -553.801670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805959 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.052 local terms energy: -182.528115 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -518.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755367 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.224 local terms energy: -179.414426 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -44.027 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -475.012522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495254 (E_RNA) where: Base-Base interactions energy: -331.311 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.931 local terms energy: -143.252998 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -40.528 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -456.663966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.663966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050626 (E_RNA) where: Base-Base interactions energy: -301.736 where: short stacking energy: -129.271 Base-Backbone interact. energy: 0.572 local terms energy: -155.886765 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -39.695 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -432.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738725 (E_RNA) where: Base-Base interactions energy: -297.824 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.400 local terms energy: -134.514221 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -407.551067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.551067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.769799 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -108.488 Base-Backbone interact. energy: 1.839 local terms energy: -135.816822 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -634.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.102984 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.683 local terms energy: -194.123884 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -53.761 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -605.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.242067 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.333 local terms energy: -189.082018 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -587.232998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933277 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.365 local terms energy: -188.153358 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -565.402388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129389 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.181 local terms energy: -189.912335 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -56.225 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.818478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414204 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.123 local terms energy: -180.728621 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.345099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954044 (E_RNA) where: Base-Base interactions energy: -340.396 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.597 local terms energy: -181.961196 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -49.381 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -471.520634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.520634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.209410 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.492 local terms energy: -149.185362 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -33.876 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -432.408065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.408065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.913875 (E_RNA) where: Base-Base interactions energy: -286.316 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.402 local terms energy: -146.195667 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -434.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.076589 (E_RNA) where: Base-Base interactions energy: -292.594 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.830 local terms energy: -141.653429 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -380.800364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.428714 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.718 local terms energy: -119.200866 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -641.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.912049 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -172.050 Base-Backbone interact. energy: -2.255 local terms energy: -191.137129 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -591.304698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116943 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -179.934 Base-Backbone interact. energy: -0.001 local terms energy: -190.037049 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -57.952 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.929628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892408 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -174.405 Base-Backbone interact. energy: -1.058 local terms energy: -189.375532 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -555.611823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.611823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367335 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.404 local terms energy: -177.472901 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.092 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -549.491342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132583 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -161.033 Base-Backbone interact. energy: 0.415 local terms energy: -173.498736 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.241 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -537.252574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683168 (E_RNA) where: Base-Base interactions energy: -359.324 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.617 local terms energy: -177.741872 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -491.698865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079413 (E_RNA) where: Base-Base interactions energy: -327.579 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.352 local terms energy: -164.148221 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.396 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -427.434224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.434224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.656853 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.451 local terms energy: -149.972013 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -27.497 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -457.324982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.324982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.554551 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -135.960 Base-Backbone interact. energy: -1.421 local terms energy: -130.844604 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -408.232660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.669803 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.372 local terms energy: -122.685233 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -26.796 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -641.005583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.005583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.785635 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -164.594 Base-Backbone interact. energy: -1.680 local terms energy: -200.907721 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -52.311 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -591.307127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721281 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.707 local terms energy: -200.658781 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -57.644 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -571.589218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617277 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.119 local terms energy: -193.281420 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.473 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -563.690875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946025 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.491 local terms energy: -179.321493 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -552.382873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.462887 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.236 local terms energy: -177.293435 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -534.923844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256667 (E_RNA) where: Base-Base interactions energy: -344.868 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.625 local terms energy: -189.764272 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.000 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: 60 Temperature: 1.200000 Total energy: -503.833991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.833991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407350 (E_RNA) where: Base-Base interactions energy: -337.226 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.810 local terms energy: -166.371741 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -41.907 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -430.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.089027 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -113.888 Base-Backbone interact. energy: -1.681 local terms energy: -140.114625 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -440.081157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.081157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.359821 (E_RNA) where: Base-Base interactions energy: -294.960 where: short stacking energy: -115.313 Base-Backbone interact. energy: -1.789 local terms energy: -143.610329 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -39.323 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -390.652172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173964 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.479 local terms energy: -144.469656 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -32.066 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -633.614396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.614396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.937817 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.722 local terms energy: -191.258676 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -53.641 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.531195 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.263 local terms energy: -199.177015 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -57.569 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -592.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959230 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -170.734 Base-Backbone interact. energy: 0.725 local terms energy: -195.674580 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -571.923965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082950 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -166.320 Base-Backbone interact. energy: 1.261 local terms energy: -182.143526 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -56.521 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -535.304832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699667 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.771 local terms energy: -159.906971 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -538.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998961 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.417 local terms energy: -177.645170 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -531.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016093 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.697 local terms energy: -167.544536 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -48.969 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -430.747483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.747483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.441894 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -119.643 Base-Backbone interact. energy: -1.149 local terms energy: -150.265284 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -27.199 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -453.906387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.906387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.216469 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.381 local terms energy: -146.691050 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.786 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -411.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.318610 (E_RNA) where: Base-Base interactions energy: -283.783 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.391 local terms energy: -129.144035 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.598721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042140 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.005 local terms energy: -190.263067 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -55.206 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -628.486243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.486243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648296 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -177.995 Base-Backbone interact. energy: -1.104 local terms energy: -188.828058 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -55.648 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -579.859503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743579 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -165.936 Base-Backbone interact. energy: 1.315 local terms energy: -188.232139 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -566.547570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289057 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.050 local terms energy: -178.010618 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -563.040313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.040313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086888 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.047 local terms energy: -176.157545 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -524.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627648 (E_RNA) where: Base-Base interactions energy: -357.136 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.178 local terms energy: -167.313546 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -40.565 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430328 (E_RNA) where: Base-Base interactions energy: -350.855 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.743 local terms energy: -173.832070 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.571 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -449.809969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.809969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699413 (E_RNA) where: Base-Base interactions energy: -303.495 where: short stacking energy: -127.414 Base-Backbone interact. energy: -1.335 local terms energy: -145.870114 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -30.366 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -468.120309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766618 (E_RNA) where: Base-Base interactions energy: -324.879 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.577 local terms energy: -143.310210 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -394.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123222 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -110.338 Base-Backbone interact. energy: 0.886 local terms energy: -134.256131 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.667656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532376 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -177.041 Base-Backbone interact. energy: -1.228 local terms energy: -204.501272 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -637.912317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.912317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.304585 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -185.312 Base-Backbone interact. energy: 0.007 local terms energy: -201.042992 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -588.355391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076129 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -183.313 Base-Backbone interact. energy: -0.568 local terms energy: -183.363413 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -57.982 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -553.971443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684343 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.245 local terms energy: -177.137142 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -556.715958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771743 (E_RNA) where: Base-Base interactions energy: -378.410 where: short stacking energy: -160.680 Base-Backbone interact. energy: -1.231 local terms energy: -178.130514 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -536.984491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748511 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.330 local terms energy: -168.627683 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.335 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -513.840102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.901988 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.419 local terms energy: -161.685484 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -42.126 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -456.730607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.730607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.299969 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -125.180 Base-Backbone interact. energy: 0.052 local terms energy: -148.814897 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -34.192 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -439.929027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.929027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300405 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.483 local terms energy: -133.227073 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -28.897 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: 63 Temperature: 1.350000 Total energy: -418.777768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.777768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.004972 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -109.059 Base-Backbone interact. energy: 1.129 local terms energy: -157.615463 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -31.148 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: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -643.853742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.853742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.850456 (E_RNA) where: Base-Base interactions energy: -455.107 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.810 local terms energy: -188.933203 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -592.695209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821380 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.846 local terms energy: -191.839542 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -61.340 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -575.928919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620477 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -176.863 Base-Backbone interact. energy: -1.210 local terms energy: -182.445500 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -53.995 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -569.186506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162730 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -178.705 Base-Backbone interact. energy: -1.043 local terms energy: -173.435419 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -541.755031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546073 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.078 local terms energy: -169.179197 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -544.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985797 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -161.960 Base-Backbone interact. energy: -1.182 local terms energy: -181.403757 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -521.306356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079227 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.342 local terms energy: -168.098174 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -465.935941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.935941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462774 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.442 local terms energy: -154.618807 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.054 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -427.745803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.745803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.574126 (E_RNA) where: Base-Base interactions energy: -291.522 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.123 local terms energy: -136.929160 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -416.362454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.066119 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -117.006 Base-Backbone interact. energy: -0.706 local terms energy: -148.703921 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -27.141 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -648.430921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.430921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.580475 (E_RNA) where: Base-Base interactions energy: -454.179 where: short stacking energy: -179.730 Base-Backbone interact. energy: -1.529 local terms energy: -193.872843 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -585.340156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190685 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.205 local terms energy: -194.068402 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -52.980 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -564.790891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309688 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.314 local terms energy: -183.966096 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -52.459 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -569.566205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393808 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.224 local terms energy: -183.862705 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -525.073421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320216 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -144.887 Base-Backbone interact. energy: -2.591 local terms energy: -168.345355 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -46.248 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -514.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.954625 (E_RNA) where: Base-Base interactions energy: -348.317 where: short stacking energy: -154.387 Base-Backbone interact. energy: 0.246 local terms energy: -167.883707 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -495.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.865775 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.589 local terms energy: -171.362415 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -477.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.251561 (E_RNA) where: Base-Base interactions energy: -318.784 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.353 local terms energy: -159.114000 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -33.979 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -416.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621427 (E_RNA) where: Base-Base interactions energy: -296.591 where: short stacking energy: -122.107 Base-Backbone interact. energy: 0.116 local terms energy: -121.146487 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -419.534439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.534439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939525 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.492 local terms energy: -133.538923 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -24.642 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -651.521910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.521910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.904478 (E_RNA) where: Base-Base interactions energy: -453.760 where: short stacking energy: -170.858 Base-Backbone interact. energy: -3.628 local terms energy: -194.515956 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -55.650 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -585.407067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856260 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.095 local terms energy: -198.531612 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -592.377546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959690 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.008 local terms energy: -197.988904 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -57.105 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -571.646046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333930 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.133 local terms energy: -176.160792 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -43.580 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -535.412983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328654 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.116 local terms energy: -168.183965 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.720466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.720466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297670 (E_RNA) where: Base-Base interactions energy: -367.394 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.487 local terms energy: -166.417268 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -518.517068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.517068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.556562 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -141.560 Base-Backbone interact. energy: 1.590 local terms energy: -181.020279 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.948763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948431 (E_RNA) where: Base-Base interactions energy: -316.773 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.040 local terms energy: -158.135402 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -406.926966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.261278 (E_RNA) where: Base-Base interactions energy: -264.747 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.462 local terms energy: -142.052171 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -19.313 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -451.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.411130 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -123.453 Base-Backbone interact. energy: -1.193 local terms energy: -150.781480 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.803 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -643.339719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.339719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.884373 (E_RNA) where: Base-Base interactions energy: -449.309 where: short stacking energy: -175.755 Base-Backbone interact. energy: -1.298 local terms energy: -193.277387 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -53.334 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -609.435946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442963 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -187.548 Base-Backbone interact. energy: -0.031 local terms energy: -194.701300 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -573.406458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852516 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.518 local terms energy: -192.446425 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -55.834 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -565.238770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505819 (E_RNA) where: Base-Base interactions energy: -380.780 where: short stacking energy: -158.927 Base-Backbone interact. energy: -1.312 local terms energy: -183.413588 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -520.631959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129882 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -144.727 Base-Backbone interact. energy: 2.371 local terms energy: -164.862506 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -533.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595215 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -166.308 Base-Backbone interact. energy: 2.739 local terms energy: -166.518058 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -51.542 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -489.842480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043620 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.726 local terms energy: -170.102458 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -470.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641057 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.548 local terms energy: -149.450913 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.751 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -411.128294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.069499 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.222 local terms energy: -137.744356 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -431.053419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.053419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.813449 (E_RNA) where: Base-Base interactions energy: -284.987 where: short stacking energy: -116.806 Base-Backbone interact. energy: 0.123 local terms energy: -147.949425 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -629.266239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.266239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284331 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -175.040 Base-Backbone interact. energy: -1.880 local terms energy: -188.124561 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -599.344050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034572 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.094 local terms energy: -179.390255 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -569.342008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915696 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.141 local terms energy: -180.522600 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -558.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767974 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.202 local terms energy: -183.228547 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -554.683860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983500 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.006 local terms energy: -177.879222 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -513.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.639079 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -141.975 Base-Backbone interact. energy: 0.407 local terms energy: -159.420378 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -485.472241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.472241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422862 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -141.403 Base-Backbone interact. energy: 1.318 local terms energy: -159.362624 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -464.214021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.164389 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -119.653 Base-Backbone interact. energy: 0.526 local terms energy: -148.755907 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -34.273 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -422.637971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.637971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.353669 (E_RNA) where: Base-Base interactions energy: -277.890 where: short stacking energy: -112.947 Base-Backbone interact. energy: -1.610 local terms energy: -143.853684 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -399.425533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.425533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.773257 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.639 local terms energy: -142.194193 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 1.348 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -632.932732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.932732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.288166 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.631 local terms energy: -190.471082 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.769184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499005 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.214 local terms energy: -188.759974 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -58.073 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -563.627788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575081 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.025 local terms energy: -182.841535 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.675263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703098 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -170.933 Base-Backbone interact. energy: -1.584 local terms energy: -190.846298 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -57.608 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -551.624442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836760 (E_RNA) where: Base-Base interactions energy: -354.019 where: short stacking energy: -155.585 Base-Backbone interact. energy: 0.328 local terms energy: -199.144953 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -536.057857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249106 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -148.460 Base-Backbone interact. energy: 0.826 local terms energy: -180.825802 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956319 (E_RNA) where: Base-Base interactions energy: -341.949 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.489 local terms energy: -164.518120 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -38.186 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -493.124885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451569 (E_RNA) where: Base-Base interactions energy: -316.713 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.214 local terms energy: -177.524227 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 1.327 (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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -447.215016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.215016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.716185 (E_RNA) where: Base-Base interactions energy: -291.133 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.365 local terms energy: -157.217734 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -391.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.859595 (E_RNA) where: Base-Base interactions energy: -255.949 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.817 local terms energy: -135.093601 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -25.070 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -637.451096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.077234 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.184 local terms energy: -196.234866 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -602.802712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733175 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -169.060 Base-Backbone interact. energy: 0.027 local terms energy: -190.912529 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.398100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413174 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.266 local terms energy: -192.050578 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -52.872 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: 70 Temperature: 1.050000 Total energy: -558.593917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425212 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.195 local terms energy: -175.812080 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.522 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -539.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483021 (E_RNA) where: Base-Base interactions energy: -364.269 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.350 local terms energy: -175.864729 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -539.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114481 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -157.015 Base-Backbone interact. energy: 0.106 local terms energy: -180.054593 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.200003 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.078 local terms energy: -165.776144 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -41.296 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -478.366700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.079468 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -135.898 Base-Backbone interact. energy: 0.204 local terms energy: -163.395447 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -35.725 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -471.849922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.179828 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -146.759 Base-Backbone interact. energy: -1.505 local terms energy: -152.400566 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -388.194700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450549 (E_RNA) where: Base-Base interactions energy: -270.106 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.591 local terms energy: -117.754220 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -637.517548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.517548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.618777 (E_RNA) where: Base-Base interactions energy: -446.461 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.051 local terms energy: -192.107017 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -596.963652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782630 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -186.030 Base-Backbone interact. energy: -1.247 local terms energy: -200.592495 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -587.555074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035260 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.123 local terms energy: -193.679781 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -576.191581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235672 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -161.839 Base-Backbone interact. energy: 0.840 local terms energy: -188.402973 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.949321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930487 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.627 local terms energy: -168.604081 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -538.713309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214334 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.089 local terms energy: -166.657945 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -517.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475687 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.183 local terms energy: -171.095139 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -489.181781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.855149 (E_RNA) where: Base-Base interactions energy: -324.016 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.565 local terms energy: -165.273717 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -467.550455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.702636 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -132.221 Base-Backbone interact. energy: 0.679 local terms energy: -164.589068 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.324 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -410.797064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.797064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.555858 (E_RNA) where: Base-Base interactions energy: -275.722 where: short stacking energy: -108.641 Base-Backbone interact. energy: -1.185 local terms energy: -134.648571 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -22.764 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -633.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.906862 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -175.592 Base-Backbone interact. energy: -2.734 local terms energy: -200.788114 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -56.964 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -592.721910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385674 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.428 local terms energy: -192.236475 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -54.879 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -583.695837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.695837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837080 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.208 local terms energy: -203.005062 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -56.337 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -571.073650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347930 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.211 local terms energy: -193.064957 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -549.270469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910999 (E_RNA) where: Base-Base interactions energy: -366.081 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.174 local terms energy: -183.655554 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -57.068 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.160495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.160495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078446 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.040 local terms energy: -166.978443 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -532.351806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.056309 (E_RNA) where: Base-Base interactions energy: -364.051 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.319 local terms energy: -168.685940 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -486.189797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982476 (E_RNA) where: Base-Base interactions energy: -329.923 where: short stacking energy: -146.711 Base-Backbone interact. energy: 0.593 local terms energy: -157.652556 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -499.158099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.158099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357885 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.337 local terms energy: -167.464405 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -408.589577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.589577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.861643 (E_RNA) where: Base-Base interactions energy: -293.301 where: short stacking energy: -116.191 Base-Backbone interact. energy: -1.185 local terms energy: -114.376088 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -24.607 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -635.094141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.239513 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.702 local terms energy: -194.733955 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -49.833 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: 73 Temperature: 0.950000 Total energy: -595.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745182 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -169.297 Base-Backbone interact. energy: 0.362 local terms energy: -198.786744 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -589.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624839 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -174.392 Base-Backbone interact. energy: 0.308 local terms energy: -183.038757 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.956998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303874 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.613 local terms energy: -185.538092 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -556.639026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642360 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -159.119 Base-Backbone interact. energy: -1.321 local terms energy: -172.101775 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -51.542 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -505.487929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526198 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -138.777 Base-Backbone interact. energy: 0.840 local terms energy: -160.612731 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -532.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.075152 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.547 local terms energy: -181.577003 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -480.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855771 (E_RNA) where: Base-Base interactions energy: -322.121 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.277 local terms energy: -157.457535 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -469.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.828937 (E_RNA) where: Base-Base interactions energy: -314.581 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.996 local terms energy: -155.251982 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -443.051339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936895 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -95.546 Base-Backbone interact. energy: -1.320 local terms energy: -162.554630 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -641.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092545 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.719 local terms energy: -210.453578 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -55.629 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -590.534495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331311 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.082 local terms energy: -191.407809 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -583.397041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275741 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.071 local terms energy: -190.335374 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -60.180 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -564.321561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568979 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -163.866 Base-Backbone interact. energy: -1.525 local terms energy: -183.132338 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.159831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241486 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.101 local terms energy: -170.526208 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -553.204084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578189 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.945 local terms energy: -173.516115 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -506.442410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.442410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318863 (E_RNA) where: Base-Base interactions energy: -331.006 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.453 local terms energy: -175.859555 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -510.256403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167313 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.707 local terms energy: -171.845616 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -460.109364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.232877 (E_RNA) where: Base-Base interactions energy: -315.480 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.551 local terms energy: -145.202178 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -421.884217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.298360 (E_RNA) where: Base-Base interactions energy: -265.637 where: short stacking energy: -115.189 Base-Backbone interact. energy: -0.297 local terms energy: -156.364217 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -24.188 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -635.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.183448 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.855 local terms energy: -193.785249 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -587.777622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169257 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -170.036 Base-Backbone interact. energy: 0.596 local terms energy: -188.767132 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -566.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126558 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.146 local terms energy: -176.629810 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -570.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349660 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -155.969 Base-Backbone interact. energy: 0.344 local terms energy: -186.700971 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -539.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449913 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -153.795 Base-Backbone interact. energy: 0.215 local terms energy: -177.687396 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -503.747333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218036 (E_RNA) where: Base-Base interactions energy: -333.659 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.202 local terms energy: -170.356355 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.923 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -541.549493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987003 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.132 local terms energy: -161.104033 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.911 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -464.829301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.252543 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.034 local terms energy: -154.643141 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -450.547366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.547366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255783 (E_RNA) where: Base-Base interactions energy: -304.141 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.517 local terms energy: -147.598297 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -416.183233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.183233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.756891 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.496 local terms energy: -132.535683 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -29.937 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -629.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.075592 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -161.326 Base-Backbone interact. energy: -1.237 local terms energy: -197.321916 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -53.985 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -590.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228267 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.091 local terms energy: -199.407809 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -572.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515420 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.330 local terms energy: -184.453365 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.615 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -567.140716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333806 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -170.843 Base-Backbone interact. energy: 0.188 local terms energy: -185.418891 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -533.095110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721512 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.161 local terms energy: -164.933287 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -47.291 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -504.226178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.226178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499157 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.263 local terms energy: -153.424142 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -44.400 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -492.689316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955331 (E_RNA) where: Base-Base interactions energy: -319.803 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.412 local terms energy: -173.740070 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -493.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843470 (E_RNA) where: Base-Base interactions energy: -334.926 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.291 local terms energy: -158.626438 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.541 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -463.528437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.528437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716517 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.266 local terms energy: -155.426336 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -390.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.349572 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -101.589 Base-Backbone interact. energy: -1.256 local terms energy: -133.136488 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -25.184 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -645.655558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.655558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845092 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -176.417 Base-Backbone interact. energy: -1.595 local terms energy: -203.242448 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -606.833400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592149 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -183.537 Base-Backbone interact. energy: -0.191 local terms energy: -195.280818 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -55.945 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -562.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189314 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.167 local terms energy: -183.948322 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -52.118 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: 77 Temperature: 1.050000 Total energy: -559.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203819 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -164.003 Base-Backbone interact. energy: -1.426 local terms energy: -179.393227 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -558.563469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.563469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.925773 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -166.672 Base-Backbone interact. energy: 0.180 local terms energy: -178.892183 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -512.357576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.828668 (E_RNA) where: Base-Base interactions energy: -337.917 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.039 local terms energy: -174.872736 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -45.142 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -481.025876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.025876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.952132 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -129.679 Base-Backbone interact. energy: 0.527 local terms energy: -153.354986 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.306 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -441.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.409105 (E_RNA) where: Base-Base interactions energy: -291.300 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.835 local terms energy: -150.274366 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -40.048 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -464.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.876417 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.643 local terms energy: -160.537707 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -424.842165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.842165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.312761 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.601 local terms energy: -161.770826 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.162865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304332 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.498 local terms energy: -195.772593 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -617.099108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.099108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.510047 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -164.309 Base-Backbone interact. energy: -1.841 local terms energy: -192.443455 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -51.640 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.770353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850819 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -182.118 Base-Backbone interact. energy: 0.197 local terms energy: -162.794149 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -569.953302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846504 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.017 local terms energy: -179.249478 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -555.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171799 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.309 local terms energy: -184.143521 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.170463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.802231 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.670 local terms energy: -165.058898 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -450.604497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.496928 (E_RNA) where: Base-Base interactions energy: -297.128 where: short stacking energy: -125.273 Base-Backbone interact. energy: 0.269 local terms energy: -154.637249 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -480.471731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650619 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.212 local terms energy: -166.647463 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -468.799459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422612 (E_RNA) where: Base-Base interactions energy: -312.705 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.390 local terms energy: -156.327085 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -40.274 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -439.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.366073 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -130.352 Base-Backbone interact. energy: 0.091 local terms energy: -148.268343 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -30.326 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -605.385815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587193 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -190.179 Base-Backbone interact. energy: -0.235 local terms energy: -191.412992 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -57.320 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -626.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.693492 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -171.486 Base-Backbone interact. energy: -1.835 local terms energy: -194.922429 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -590.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824616 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -183.615 Base-Backbone interact. energy: 2.914 local terms energy: -195.739924 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -578.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569845 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.083 local terms energy: -186.166387 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -53.480 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.750158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203267 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.089 local terms energy: -175.434145 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -532.685756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967987 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.650 local terms energy: -173.603351 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -465.544962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.734314 (E_RNA) where: Base-Base interactions energy: -308.643 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.065 local terms energy: -158.025717 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -481.411002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.017865 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.212 local terms energy: -165.789930 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -470.425797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.654926 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.317 local terms energy: -148.075881 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -400.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.807198 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -114.401 Base-Backbone interact. energy: -1.184 local terms energy: -136.002874 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -33.445 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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -633.415873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.973055 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.793 local terms energy: -213.019234 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.697182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482831 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.176 local terms energy: -194.244930 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -55.701 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -576.796468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406558 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -180.678 Base-Backbone interact. energy: -0.011 local terms energy: -185.775027 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.351404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914513 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.413 local terms energy: -190.629696 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -54.477 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -527.090587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837778 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.074 local terms energy: -175.346457 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -533.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.895238 (E_RNA) where: Base-Base interactions energy: -360.830 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.264 local terms energy: -173.801363 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -447.682435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.058552 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.386 local terms energy: -150.417944 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.469 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -453.478241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.478241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.924132 (E_RNA) where: Base-Base interactions energy: -293.593 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.712 local terms energy: -159.619139 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -416.177128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.177128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.557654 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -124.292 Base-Backbone interact. energy: 0.411 local terms energy: -125.494173 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -442.202805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.417403 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.134 local terms energy: -138.344460 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -622.332200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.332200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.305047 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.925 local terms energy: -189.041893 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -601.278056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597311 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -183.786 Base-Backbone interact. energy: 0.299 local terms energy: -195.353792 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.626 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -591.739973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912614 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -186.340 Base-Backbone interact. energy: -0.073 local terms energy: -182.632648 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.666 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -577.214928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299397 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.705 local terms energy: -195.201567 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -55.747 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -513.166440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031781 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.042 local terms energy: -169.523409 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.089754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326693 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -148.562 Base-Backbone interact. energy: -1.208 local terms energy: -179.604333 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -474.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741471 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.426 local terms energy: -153.775932 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -35.430 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -464.545186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.473095 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.205 local terms energy: -156.606199 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -40.280 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -430.333614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.333614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.643767 (E_RNA) where: Base-Base interactions energy: -280.303 where: short stacking energy: -110.867 Base-Backbone interact. energy: 0.651 local terms energy: -150.991565 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -34.786 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -450.044049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.044049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.576562 (E_RNA) where: Base-Base interactions energy: -303.385 where: short stacking energy: -130.467 Base-Backbone interact. energy: 1.249 local terms energy: -148.440211 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -39.021 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -596.273734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687661 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.133 local terms energy: -189.325306 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.437 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -615.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057064 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -177.289 Base-Backbone interact. energy: -2.133 local terms energy: -202.579852 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -575.609866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919545 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -178.151 Base-Backbone interact. energy: 0.874 local terms energy: -177.658577 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -565.626897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665554 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.016 local terms energy: -178.838046 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -523.846707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.846707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367672 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.503 local terms energy: -175.295469 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -504.311311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.785129 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -145.868 Base-Backbone interact. energy: -1.433 local terms energy: -167.796319 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -42.674 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -451.334773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.334773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.628540 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.386 local terms energy: -144.873686 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -34.125 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -454.625226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.009021 (E_RNA) where: Base-Base interactions energy: -305.286 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.323 local terms energy: -150.400797 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -456.687257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.279549 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -134.424 Base-Backbone interact. energy: 0.809 local terms energy: -156.441141 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -40.072 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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -402.470632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.470632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655560 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.546 local terms energy: -134.704306 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -25.678 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -606.606971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203720 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.066 local terms energy: -196.754407 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -51.872 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -620.888160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.575072 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -186.711 Base-Backbone interact. energy: -2.726 local terms energy: -198.101687 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -60.297 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -572.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615796 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.491 local terms energy: -180.986993 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -52.767 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -561.292984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883996 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.041 local terms energy: -192.621320 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -55.644 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.109267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344258 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -141.414 Base-Backbone interact. energy: 1.941 local terms energy: -161.816922 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -514.467306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111600 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.202 local terms energy: -145.148584 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -446.674771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.674771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.250052 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -126.600 Base-Backbone interact. energy: 0.860 local terms energy: -140.392516 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -33.002 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -440.106897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.106897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.588363 (E_RNA) where: Base-Base interactions energy: -291.848 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.201 local terms energy: -148.539396 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -29.854 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -433.514433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.206967 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.018 local terms energy: -139.969895 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -429.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.795295 (E_RNA) where: Base-Base interactions energy: -280.949 where: short stacking energy: -127.160 Base-Backbone interact. energy: -2.274 local terms energy: -147.571568 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -634.548231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.548231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.337358 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -178.170 Base-Backbone interact. energy: -1.076 local terms energy: -196.801270 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -53.817 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.902690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644969 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.265 local terms energy: -197.596095 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -586.013559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361316 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.130 local terms energy: -199.155720 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -51.614 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -568.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.592549 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.886 local terms energy: -179.858361 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -532.605447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.605447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264410 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.328 local terms energy: -171.656523 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.944 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -546.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566229 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.654 local terms energy: -173.942870 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -448.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.525226 (E_RNA) where: Base-Base interactions energy: -298.240 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.305 local terms energy: -150.979689 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -470.732136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.999441 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.173 local terms energy: -155.015873 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -40.601 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -414.986696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.986696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.642314 (E_RNA) where: Base-Base interactions energy: -282.397 where: short stacking energy: -117.158 Base-Backbone interact. energy: 1.118 local terms energy: -134.363832 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -465.669259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.669259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570051 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.340 local terms energy: -139.590220 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -31.851 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -641.647409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.647409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532810 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.668 local terms energy: -195.096117 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042510 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -185.465 Base-Backbone interact. energy: -0.017 local terms energy: -178.090005 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -56.169 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225755 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.617 local terms energy: -186.353519 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.796 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -559.196917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825984 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.898 local terms energy: -187.976188 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -532.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425568 (E_RNA) where: Base-Base interactions energy: -362.272 where: short stacking energy: -154.635 Base-Backbone interact. energy: -1.316 local terms energy: -169.837698 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -44.076 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -529.619081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327565 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -161.899 Base-Backbone interact. energy: 0.560 local terms energy: -164.992483 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -497.657838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.365498 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.273 local terms energy: -150.484548 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -466.681080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509709 (E_RNA) where: Base-Base interactions energy: -322.782 where: short stacking energy: -129.479 Base-Backbone interact. energy: 1.024 local terms energy: -145.752266 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -434.737883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.737883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.047864 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.442 local terms energy: -142.892448 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -28.613 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -458.015837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.015837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.161796 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.166 local terms energy: -137.461148 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -39.048 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -644.404843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.404843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.383496 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.950 local terms energy: -198.251487 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -55.375 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -592.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895468 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.719 local terms energy: -185.250932 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -579.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145424 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -170.759 Base-Backbone interact. energy: 2.941 local terms energy: -188.178290 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.136 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -536.601409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970654 (E_RNA) where: Base-Base interactions energy: -355.956 where: short stacking energy: -155.844 Base-Backbone interact. energy: -1.456 local terms energy: -180.558389 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.455721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.455721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228155 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -153.276 Base-Backbone interact. energy: -1.511 local terms energy: -170.274332 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -45.593 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -509.544156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057154 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.443 local terms energy: -155.228749 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.580 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -526.378341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.378341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202365 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -151.043 Base-Backbone interact. energy: 0.694 local terms energy: -166.518639 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -43.487 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.292726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.292726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099150 (E_RNA) where: Base-Base interactions energy: -335.768 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.138 local terms energy: -165.193152 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -442.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051165 (E_RNA) where: Base-Base interactions energy: -282.415 where: short stacking energy: -117.732 Base-Backbone interact. energy: 0.317 local terms energy: -160.953509 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -32.911 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -420.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.665943 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.343 local terms energy: -136.429082 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -30.652 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: 87 Temperature: 0.900000 Total energy: -631.485767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.485767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.678693 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.624 local terms energy: -207.617519 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -590.945442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548730 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.174 local terms energy: -176.132346 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -49.226 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -591.313957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403967 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -179.748 Base-Backbone interact. energy: 1.078 local terms energy: -182.578399 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -526.149664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.371810 (E_RNA) where: Base-Base interactions energy: -360.291 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.579 local terms energy: -165.502000 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -528.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697401 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.162 local terms energy: -172.725685 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -46.130 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -508.176344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749689 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.648 local terms energy: -156.472705 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.265 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -495.507649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.507649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084246 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -155.448 Base-Backbone interact. energy: -1.742 local terms energy: -153.438170 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -514.674717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.674717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.469940 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.023 local terms energy: -159.937122 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -41.736 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -446.121142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.121142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.513966 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.585 local terms energy: -156.057711 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.807 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -385.266309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.266309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.249770 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -110.355 Base-Backbone interact. energy: 0.057 local terms energy: -131.241987 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -647.227286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.927447 (E_RNA) where: Base-Base interactions energy: -462.956 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.698 local terms energy: -184.273429 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -56.868 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150175 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.684 local terms energy: -185.167597 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -574.026678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643768 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.752 local terms energy: -186.268841 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -515.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949051 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.615 local terms energy: -159.880151 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.199 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -540.068549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270040 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.807 local terms energy: -168.008843 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -44.560 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -489.360991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301574 (E_RNA) where: Base-Base interactions energy: -329.129 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.088 local terms energy: -161.084850 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -507.226313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.226313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337055 (E_RNA) where: Base-Base interactions energy: -343.887 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.407 local terms energy: -164.043660 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -495.362996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093846 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.452 local terms energy: -165.363619 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.778 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -425.490459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.490459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.097292 (E_RNA) where: Base-Base interactions energy: -286.348 where: short stacking energy: -117.903 Base-Backbone interact. energy: 3.231 local terms energy: -142.980809 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -27.802 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -395.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623831 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.666 local terms energy: -127.939679 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -22.882 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -632.737415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.737415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.231108 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.963 local terms energy: -194.006719 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -56.881 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.572058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636768 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.738 local terms energy: -193.280799 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -576.408667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265190 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.625 local terms energy: -188.441026 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -558.473088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351101 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.019 local terms energy: -188.411820 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -536.060781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294978 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.443 local terms energy: -171.538655 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.809 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -541.196332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483531 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.212 local terms energy: -176.045270 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -452.231520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.231520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.756117 (E_RNA) where: Base-Base interactions energy: -320.421 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.452 local terms energy: -131.883731 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -490.453127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.934904 (E_RNA) where: Base-Base interactions energy: -330.838 where: short stacking energy: -138.486 Base-Backbone interact. energy: 0.270 local terms energy: -160.366088 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.769 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -423.390716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.390716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799554 (E_RNA) where: Base-Base interactions energy: -281.784 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.980 local terms energy: -142.035700 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -381.522379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.522379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934709 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.477 local terms energy: -120.312115 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 3.412 (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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -656.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.077207 (E_RNA) where: Base-Base interactions energy: -464.177 where: short stacking energy: -183.603 Base-Backbone interact. energy: -0.996 local terms energy: -191.903808 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.015437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362012 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.128 local terms energy: -195.087151 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -59.971 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -584.595687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599533 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -166.348 Base-Backbone interact. energy: 0.997 local terms energy: -182.730318 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.654073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002521 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -163.271 Base-Backbone interact. energy: -1.362 local terms energy: -165.948305 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.108 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -558.705158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515848 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -158.538 Base-Backbone interact. energy: 2.463 local terms energy: -189.290121 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.979 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: 90 Temperature: 1.150000 Total energy: -529.811603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.209195 (E_RNA) where: Base-Base interactions energy: -355.776 where: short stacking energy: -147.033 Base-Backbone interact. energy: -1.830 local terms energy: -172.603378 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -479.428904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.428904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874567 (E_RNA) where: Base-Base interactions energy: -322.056 where: short stacking energy: -124.252 Base-Backbone interact. energy: 1.623 local terms energy: -159.441386 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -32.188 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -458.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141044 (E_RNA) where: Base-Base interactions energy: -301.609 where: short stacking energy: -128.810 Base-Backbone interact. energy: 0.897 local terms energy: -158.428825 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -33.445 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -461.223645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.200060 (E_RNA) where: Base-Base interactions energy: -302.787 where: short stacking energy: -129.349 Base-Backbone interact. energy: 1.669 local terms energy: -161.082088 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -403.514860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.887090 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -111.614 Base-Backbone interact. energy: -1.140 local terms energy: -132.321533 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -640.838154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.838154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.847520 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.583 local terms energy: -197.299864 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -55.819 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.466110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828542 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.106 local terms energy: -204.411784 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -60.221 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: 91 Temperature: 1.000000 Total energy: -584.834823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896631 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.376 local terms energy: -194.687111 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -52.760 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -560.748369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306438 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -161.635 Base-Backbone interact. energy: 0.362 local terms energy: -176.931445 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -546.913036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346948 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.612 local terms energy: -168.994963 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.911 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -543.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487763 (E_RNA) where: Base-Base interactions energy: -366.280 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.154 local terms energy: -178.054239 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -468.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.430726 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -137.373 Base-Backbone interact. energy: 0.320 local terms energy: -148.895742 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -29.305 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: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -478.704027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.704027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586670 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.330 local terms energy: -156.605729 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -450.722910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.722910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977265 (E_RNA) where: Base-Base interactions energy: -296.312 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.553 local terms energy: -154.112444 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -39.520 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -421.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.634791 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.209 local terms energy: -141.657046 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -643.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.210887 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -174.851 Base-Backbone interact. energy: 0.031 local terms energy: -192.784208 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -52.753 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: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -592.678318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610014 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.006 local terms energy: -196.997128 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.174540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684231 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -181.510 Base-Backbone interact. energy: 1.705 local terms energy: -191.803110 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -552.498749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303470 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.004 local terms energy: -177.467393 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -557.361787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.361787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932578 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -168.495 Base-Backbone interact. energy: 0.083 local terms energy: -174.797885 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -53.637 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515986 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.955 local terms energy: -179.987796 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -44.064 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -492.333440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851226 (E_RNA) where: Base-Base interactions energy: -336.482 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.587 local terms energy: -156.782499 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.259936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980814 (E_RNA) where: Base-Base interactions energy: -332.621 where: short stacking energy: -128.515 Base-Backbone interact. energy: -1.335 local terms energy: -157.024140 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -47.638 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -456.197480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.935951 (E_RNA) where: Base-Base interactions energy: -318.694 where: short stacking energy: -129.251 Base-Backbone interact. energy: -1.355 local terms energy: -137.886781 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -408.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.399160 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -113.478 Base-Backbone interact. energy: 2.903 local terms energy: -149.578909 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -645.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.570949 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -174.015 Base-Backbone interact. energy: -1.440 local terms energy: -193.229256 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879018 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -181.701 Base-Backbone interact. energy: -1.962 local terms energy: -188.667855 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -583.408934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016851 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.702 local terms energy: -190.142771 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -567.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984906 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.175 local terms energy: -181.398263 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.262 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -548.026540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542320 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -157.428 Base-Backbone interact. energy: -1.086 local terms energy: -176.642726 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -51.049 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -542.287959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342889 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.081 local terms energy: -168.775507 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -51.482 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -469.309059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.687717 (E_RNA) where: Base-Base interactions energy: -323.020 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.623 local terms energy: -146.045376 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -37.096 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -515.529192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906922 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.452 local terms energy: -149.105290 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -47.181 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -477.202380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.202380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534429 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -126.742 Base-Backbone interact. energy: 1.421 local terms energy: -168.950951 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -405.632820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.632820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.279129 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -112.757 Base-Backbone interact. energy: -1.380 local terms energy: -143.575970 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -635.314039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.314039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021980 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.162 local terms energy: -191.476090 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -583.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917583 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.433 local terms energy: -188.135192 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.802 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -597.373481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984307 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.620 local terms energy: -192.777133 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -53.716 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -533.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775238 (E_RNA) where: Base-Base interactions energy: -353.730 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.704 local terms energy: -180.341010 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -547.577251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858943 (E_RNA) where: Base-Base interactions energy: -358.615 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.356 local terms energy: -188.887364 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -52.646 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -542.998095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735801 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -164.191 Base-Backbone interact. energy: -1.088 local terms energy: -167.713304 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -53.841 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -504.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.571348 (E_RNA) where: Base-Base interactions energy: -322.925 where: short stacking energy: -152.465 Base-Backbone interact. energy: 0.276 local terms energy: -182.921693 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -456.599135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.599135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129850 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.356 local terms energy: -145.922903 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -449.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.577183 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.347 local terms energy: -143.806414 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -426.609810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.894514 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.640 local terms energy: -138.233095 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -635.002349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.002349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.237587 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -181.350 Base-Backbone interact. energy: -1.164 local terms energy: -191.886558 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -599.443270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857439 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -171.783 Base-Backbone interact. energy: 0.324 local terms energy: -197.000333 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -51.285 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -564.079687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551941 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.479 local terms energy: -182.221825 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -52.792 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -566.388593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009906 (E_RNA) where: Base-Base interactions energy: -375.036 where: short stacking energy: -179.340 Base-Backbone interact. energy: -0.212 local terms energy: -191.762070 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -59.240 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -551.667904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505925 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.246 local terms energy: -178.935792 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.387 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -535.570172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592371 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.643 local terms energy: -177.262752 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -483.623815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.623815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.129501 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.304 local terms energy: -152.561700 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -484.582116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.582116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.499002 (E_RNA) where: Base-Base interactions energy: -328.402 where: short stacking energy: -137.837 Base-Backbone interact. energy: -1.249 local terms energy: -155.848195 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -36.693 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -443.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.248474 (E_RNA) where: Base-Base interactions energy: -289.500 where: short stacking energy: -124.052 Base-Backbone interact. energy: 0.713 local terms energy: -154.461082 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -38.121 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -397.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722769 (E_RNA) where: Base-Base interactions energy: -259.792 where: short stacking energy: -116.494 Base-Backbone interact. energy: 0.826 local terms energy: -141.756321 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 3.635 (S_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: 96 Temperature: 0.900000 Total energy: -651.886380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.886380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.794416 (E_RNA) where: Base-Base interactions energy: -453.943 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.609 local terms energy: -198.242482 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -594.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247571 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.214 local terms energy: -198.483902 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -55.020 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -567.169170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026595 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -176.114 Base-Backbone interact. energy: 1.114 local terms energy: -178.493088 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -550.824280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.824280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158227 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.074 local terms energy: -170.727189 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -551.457191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576233 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.170 local terms energy: -180.108317 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.769102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136485 (E_RNA) where: Base-Base interactions energy: -332.681 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.337 local terms energy: -185.118794 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -479.133680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.133680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.445067 (E_RNA) where: Base-Base interactions energy: -317.750 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.423 local terms energy: -162.271759 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -459.647239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080380 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.902 local terms energy: -167.143049 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.911 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -455.968506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.968506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.993728 (E_RNA) where: Base-Base interactions energy: -302.559 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.700 local terms energy: -153.735292 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -399.759064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.759064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.986608 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -100.994 Base-Backbone interact. energy: -1.577 local terms energy: -130.585077 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -22.680 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: 97 Temperature: 0.900000 Total energy: -633.017138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.017138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560238 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -182.027 Base-Backbone interact. energy: -1.076 local terms energy: -192.182994 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -57.397 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -593.725072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099557 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -183.589 Base-Backbone interact. energy: 1.679 local terms energy: -192.641548 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -54.634 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -578.812684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544494 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.250 local terms energy: -181.345767 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -54.945 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -570.367633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211519 (E_RNA) where: Base-Base interactions energy: -389.049 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.016 local terms energy: -182.146412 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -59.125 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -560.879737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496424 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.779 local terms energy: -175.737677 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.974 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -491.757227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.757227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370093 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.306 local terms energy: -166.521366 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -39.609 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: 97 Temperature: 1.200000 Total energy: -506.287337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020440 (E_RNA) where: Base-Base interactions energy: -342.019 where: short stacking energy: -159.147 Base-Backbone interact. energy: 1.041 local terms energy: -166.042297 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -49.956 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -490.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595200 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.243 local terms energy: -155.687657 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -475.272222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.272222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098802 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.143 local terms energy: -156.359787 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -415.829474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.425559 (E_RNA) where: Base-Base interactions energy: -278.095 where: short stacking energy: -120.152 Base-Backbone interact. energy: 1.868 local terms energy: -140.198783 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -626.800874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.800874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.416323 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -174.822 Base-Backbone interact. energy: -1.127 local terms energy: -191.028901 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -585.702702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332941 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.056 local terms energy: -189.790446 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.908248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909794 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.538 local terms energy: -186.220963 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -551.071928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584208 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.216 local terms energy: -179.475227 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -55.168 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -553.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.007062 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.353 local terms energy: -167.926325 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -44.965 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -515.798867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925540 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -144.927 Base-Backbone interact. energy: -1.079 local terms energy: -160.516772 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.618410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.618410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.339169 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -136.205 Base-Backbone interact. energy: -1.299 local terms energy: -167.837582 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.431 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -513.291178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.291178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171050 (E_RNA) where: Base-Base interactions energy: -354.857 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.937 local terms energy: -158.377139 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -47.085 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -406.144335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.144335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349398 (E_RNA) where: Base-Base interactions energy: -259.948 where: short stacking energy: -99.675 Base-Backbone interact. energy: -1.667 local terms energy: -144.734811 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -22.810 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -469.003166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.003166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.685255 (E_RNA) where: Base-Base interactions energy: -328.631 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.643 local terms energy: -140.411676 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -630.743470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.743470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.702286 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.715 local terms energy: -192.608430 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -594.548019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657316 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.099 local terms energy: -202.517021 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -575.888876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326468 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.277 local terms energy: -182.067435 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -55.285 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.333829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480604 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.572 local terms energy: -188.642864 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -545.883647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665494 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -156.857 Base-Backbone interact. energy: 0.326 local terms energy: -175.869221 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.519 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -479.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822291 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.966 local terms energy: -159.163204 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -39.091 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -519.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168133 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -152.463 Base-Backbone interact. energy: -1.396 local terms energy: -164.061731 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -507.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.723406 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -151.853 Base-Backbone interact. energy: 0.437 local terms energy: -155.185130 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.627 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -426.437548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.437548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.833781 (E_RNA) where: Base-Base interactions energy: -276.003 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.345 local terms energy: -150.485212 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -23.975 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -420.006130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.006130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924003 (E_RNA) where: Base-Base interactions energy: -295.148 where: short stacking energy: -115.915 Base-Backbone interact. energy: 0.924 local terms energy: -126.699775 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -640.560831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.560831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.155427 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -174.848 Base-Backbone interact. energy: 1.749 local terms energy: -196.621927 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -53.761 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -581.728258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705894 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.258 local terms energy: -204.534661 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -584.596055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338107 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.565 local terms energy: -194.822018 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -561.892475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728907 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -171.413 Base-Backbone interact. energy: -2.052 local terms energy: -180.429601 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -524.168409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.925085 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -150.862 Base-Backbone interact. energy: -1.098 local terms energy: -171.876922 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -41.543 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -516.844429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.844429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292778 (E_RNA) where: Base-Base interactions energy: -340.801 where: short stacking energy: -144.907 Base-Backbone interact. energy: -1.443 local terms energy: -175.048317 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -41.696 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -528.184432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867275 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -153.709 Base-Backbone interact. energy: -1.188 local terms energy: -168.465655 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -43.266 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -467.430117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.430117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.943594 (E_RNA) where: Base-Base interactions energy: -328.732 where: short stacking energy: -127.946 Base-Backbone interact. energy: 0.705 local terms energy: -139.916622 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -31.831 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -417.267361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.267361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.324470 (E_RNA) where: Base-Base interactions energy: -283.927 where: short stacking energy: -113.219 Base-Backbone interact. energy: 0.195 local terms energy: -133.592060 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.493 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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -414.372607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.372607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.820099 (E_RNA) where: Base-Base interactions energy: -268.169 where: short stacking energy: -106.155 Base-Backbone interact. energy: 0.730 local terms energy: -147.381200 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -635.671606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.671606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555934 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -175.933 Base-Backbone interact. energy: -1.183 local terms energy: -193.371726 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.539305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484053 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.371 local terms energy: -175.764657 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.913 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -567.846493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717276 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -164.317 Base-Backbone interact. energy: 0.651 local terms energy: -187.236858 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -562.101299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593395 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -166.249 Base-Backbone interact. energy: 1.743 local terms energy: -170.439510 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -54.402 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -523.417827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784451 (E_RNA) where: Base-Base interactions energy: -363.001 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.329 local terms energy: -161.454586 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.877583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567527 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.106 local terms energy: -182.709943 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -53.604 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -493.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.355727 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.575 local terms energy: -159.615918 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -513.529793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076168 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.393 local terms energy: -152.564766 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -44.408 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -413.122857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.928522 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -111.813 Base-Backbone interact. energy: 1.540 local terms energy: -131.828439 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -23.470 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -433.359319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.359319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.862381 (E_RNA) where: Base-Base interactions energy: -296.277 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.145 local terms energy: -137.440712 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.608 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -635.650745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.650745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.921371 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.969 local terms energy: -190.350000 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -584.074828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540976 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -158.768 Base-Backbone interact. energy: -2.214 local terms energy: -191.688617 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -568.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332907 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.715 local terms energy: -182.241127 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -561.591915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340981 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.169 local terms energy: -180.163088 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.986802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.986802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399650 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.047 local terms energy: -183.390510 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -45.748 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -514.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188737 (E_RNA) where: Base-Base interactions energy: -351.067 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.638 local terms energy: -163.483901 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -41.976 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -491.945427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017111 (E_RNA) where: Base-Base interactions energy: -339.867 where: short stacking energy: -147.374 Base-Backbone interact. energy: 1.479 local terms energy: -153.629318 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.001 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -491.409535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806921 (E_RNA) where: Base-Base interactions energy: -334.054 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.505 local terms energy: -158.247830 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.027 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -435.710993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.499212 (E_RNA) where: Base-Base interactions energy: -294.335 where: short stacking energy: -126.774 Base-Backbone interact. energy: 1.146 local terms energy: -143.309911 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -398.444585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.444585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828805 (E_RNA) where: Base-Base interactions energy: -259.182 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.741 local terms energy: -138.905909 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -19.699 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -643.308572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.308572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.550332 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -194.036 Base-Backbone interact. energy: -0.819 local terms energy: -206.541015 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -58.871 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -591.925143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362132 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.659 local terms energy: -197.519632 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -51.494 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -576.679479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090267 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.414 local terms energy: -181.967694 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -51.615 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -565.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947216 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.277 local terms energy: -185.350001 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -552.116958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886637 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.698 local terms energy: -173.155496 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -44.562 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -543.378756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125545 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -155.867 Base-Backbone interact. energy: -1.525 local terms energy: -165.457291 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -459.415804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012117 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.339 local terms energy: -148.826997 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -38.003 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -456.860484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334822 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -132.719 Base-Backbone interact. energy: 0.432 local terms energy: -131.054800 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -450.574047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.574047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.775976 (E_RNA) where: Base-Base interactions energy: -308.136 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.117 local terms energy: -143.523121 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -402.145771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.145771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.812394 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.348 local terms energy: -147.737147 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -656.375200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.375200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.061656 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -181.387 Base-Backbone interact. energy: -1.519 local terms energy: -195.857798 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -59.030 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -612.715821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803029 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -171.812 Base-Backbone interact. energy: -1.643 local terms energy: -179.466324 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.548196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398888 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -166.517 Base-Backbone interact. energy: -1.088 local terms energy: -181.747155 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -46.047 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: 104 Temperature: 1.050000 Total energy: -557.904027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478339 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.364 local terms energy: -190.394907 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -530.527697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054416 (E_RNA) where: Base-Base interactions energy: -350.741 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.668 local terms energy: -179.645640 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.087 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -525.071689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.071689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030340 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -160.553 Base-Backbone interact. energy: 4.015 local terms energy: -174.275684 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -456.879646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.879646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975225 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -141.261 Base-Backbone interact. energy: 0.463 local terms energy: -143.349783 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -34.124 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -478.358648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887524 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -148.355 Base-Backbone interact. energy: 1.637 local terms energy: -137.329797 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -468.011949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.100285 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.564 local terms energy: -149.874858 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -38.065 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -399.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.977306 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.275 local terms energy: -133.873288 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.641 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -660.058952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.058952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.196165 (E_RNA) where: Base-Base interactions energy: -468.609 where: short stacking energy: -183.628 Base-Backbone interact. energy: -1.610 local terms energy: -190.976811 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -586.451440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081026 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.722 local terms energy: -179.777295 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -600.509843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690068 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.843 local terms energy: -184.090982 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -552.442407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.050474 (E_RNA) where: Base-Base interactions energy: -370.557 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.826 local terms energy: -181.667344 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -52.547 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -550.999234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345414 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.535 local terms energy: -181.300239 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -52.849 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -526.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902273 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.710 local terms energy: -183.405567 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.680 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -490.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652733 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.653 local terms energy: -151.543809 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -41.084 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -477.471871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.714261 (E_RNA) where: Base-Base interactions energy: -317.390 where: short stacking energy: -132.899 Base-Backbone interact. energy: -1.148 local terms energy: -159.175915 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.520 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -450.871614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.871614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.500918 (E_RNA) where: Base-Base interactions energy: -296.003 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.967 local terms energy: -154.530953 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.244 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -411.074398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.074398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.317704 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.982 local terms energy: -136.391804 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -32.273 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -657.516799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.516799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.692530 (E_RNA) where: Base-Base interactions energy: -461.706 where: short stacking energy: -189.831 Base-Backbone interact. energy: -0.086 local terms energy: -196.900669 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -594.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736365 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.302 local terms energy: -194.447137 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -55.584 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -593.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658017 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.275 local terms energy: -184.852254 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -52.769 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: 106 Temperature: 1.050000 Total energy: -550.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773473 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.040 local terms energy: -180.894980 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -538.067779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140645 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.870 local terms energy: -177.572123 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.355 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -545.588251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.588251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157013 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -161.857 Base-Backbone interact. energy: 0.159 local terms energy: -160.788436 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.438 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -503.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429018 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -144.288 Base-Backbone interact. energy: -1.500 local terms energy: -161.573940 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -42.756 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -469.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.272457 (E_RNA) where: Base-Base interactions energy: -309.437 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.308 local terms energy: -160.528009 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -434.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.114647 (E_RNA) where: Base-Base interactions energy: -284.542 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.617 local terms energy: -150.955827 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -418.403652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.403652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.480705 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.007 local terms energy: -146.369465 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -640.781061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.781061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.837459 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -176.039 Base-Backbone interact. energy: 4.252 local terms energy: -206.575223 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -600.909253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352171 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -162.880 Base-Backbone interact. energy: -1.604 local terms energy: -197.980883 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -54.230 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -583.435617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145141 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.712 local terms energy: -185.517583 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -552.669878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188622 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.354 local terms energy: -177.022622 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.888 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -521.649365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.942494 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -145.200 Base-Backbone interact. energy: 0.734 local terms energy: -169.950722 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -538.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470527 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -166.888 Base-Backbone interact. energy: 0.223 local terms energy: -162.444690 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -528.768398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.768398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844147 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.459 local terms energy: -172.242664 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -476.024384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.287114 (E_RNA) where: Base-Base interactions energy: -320.988 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.384 local terms energy: -155.915439 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -418.961228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.961228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.774589 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -120.556 Base-Backbone interact. energy: 4.162 local terms energy: -142.283651 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.853 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -410.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171205 (E_RNA) where: Base-Base interactions energy: -278.942 where: short stacking energy: -115.780 Base-Backbone interact. energy: -1.423 local terms energy: -129.806342 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -632.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.342968 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -168.542 Base-Backbone interact. energy: -1.804 local terms energy: -195.998896 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -59.484 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -593.652910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372607 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -174.716 Base-Backbone interact. energy: -1.700 local terms energy: -185.448224 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -46.493 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -570.087868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322201 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -167.795 Base-Backbone interact. energy: 0.954 local terms energy: -186.788342 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -53.318 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -566.249284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231348 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -169.324 Base-Backbone interact. energy: 1.486 local terms energy: -177.869654 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -554.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508851 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -159.538 Base-Backbone interact. energy: -1.145 local terms energy: -187.023095 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -51.065 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -507.480267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682798 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.350 local terms energy: -159.550336 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -516.115451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277565 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.131 local terms energy: -163.787926 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -478.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257374 (E_RNA) where: Base-Base interactions energy: -325.042 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.061 local terms energy: -154.153604 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -462.320390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.320390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.591636 (E_RNA) where: Base-Base interactions energy: -322.699 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.545 local terms energy: -139.347550 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -38.097 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -426.782179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.558427 (E_RNA) where: Base-Base interactions energy: -298.364 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.244 local terms energy: -128.950379 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.927 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -657.637020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.637020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.330461 (E_RNA) where: Base-Base interactions energy: -469.578 where: short stacking energy: -182.183 Base-Backbone interact. energy: -1.319 local terms energy: -187.433095 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -580.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870070 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.520 local terms energy: -188.780478 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -56.901 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -573.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165381 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -169.014 Base-Backbone interact. energy: -1.013 local terms energy: -180.020059 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -560.568708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491399 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.154 local terms energy: -181.190760 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -46.279 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -554.756675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548807 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.017 local terms energy: -170.759654 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.888 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -504.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124973 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.083 local terms energy: -156.614846 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -465.290827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.290827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883587 (E_RNA) where: Base-Base interactions energy: -307.446 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.126 local terms energy: -158.312296 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -464.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.447487 (E_RNA) where: Base-Base interactions energy: -312.196 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.179 local terms energy: -153.072607 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -446.040836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.040836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.405216 (E_RNA) where: Base-Base interactions energy: -311.091 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.649 local terms energy: -133.664490 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -459.846677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845130 (E_RNA) where: Base-Base interactions energy: -307.572 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.913 local terms energy: -152.359858 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -646.334552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.334552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.409516 (E_RNA) where: Base-Base interactions energy: -449.686 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.730 local terms energy: -196.992888 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -589.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822720 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.106 local terms energy: -193.062445 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -574.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601040 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.696 local terms energy: -171.296665 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -570.543060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115823 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.483 local terms energy: -182.732351 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -52.538 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -517.343929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.546663 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -142.838 Base-Backbone interact. energy: 0.080 local terms energy: -179.979602 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -42.090 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -545.404876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167164 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -165.530 Base-Backbone interact. energy: 0.012 local terms energy: -159.529969 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.753 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: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -494.347170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013595 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -143.708 Base-Backbone interact. energy: 0.438 local terms energy: -164.454032 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.140 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -448.229695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.229695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420653 (E_RNA) where: Base-Base interactions energy: -298.271 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.938 local terms energy: -149.211945 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.351176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.351176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280251 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -127.875 Base-Backbone interact. energy: -1.032 local terms energy: -154.979411 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -447.566689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.566689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.622624 (E_RNA) where: Base-Base interactions energy: -302.344 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.366 local terms energy: -145.912695 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -645.761601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.761601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.553835 (E_RNA) where: Base-Base interactions energy: -458.650 where: short stacking energy: -180.063 Base-Backbone interact. energy: 0.599 local terms energy: -188.503073 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -58.015 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -595.144027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467616 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.247 local terms energy: -182.434181 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -571.890465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.890465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460026 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.136 local terms energy: -179.539899 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.011 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -549.809178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699154 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.051 local terms energy: -172.881329 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -530.861900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.861900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591402 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.956 local terms energy: -173.044378 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -549.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.093607 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.170 local terms energy: -171.809303 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -507.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946726 (E_RNA) where: Base-Base interactions energy: -338.915 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.153 local terms energy: -169.878492 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -463.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.307437 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.208 local terms energy: -161.684858 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.278 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -457.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.443044 (E_RNA) where: Base-Base interactions energy: -302.880 where: short stacking energy: -125.819 Base-Backbone interact. energy: -0.467 local terms energy: -154.096146 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -33.869 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -445.012355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.786527 (E_RNA) where: Base-Base interactions energy: -303.948 where: short stacking energy: -125.460 Base-Backbone interact. energy: -1.352 local terms energy: -140.487024 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -39.648 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -635.829792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.829792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.348958 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -166.415 Base-Backbone interact. energy: -1.136 local terms energy: -195.666200 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -53.405 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.067234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907337 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -166.969 Base-Backbone interact. energy: -1.335 local terms energy: -196.629854 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -51.488 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -567.390464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718185 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.074 local terms energy: -189.017699 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -48.591 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -576.325543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390459 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.595 local terms energy: -182.371351 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -526.134013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128854 (E_RNA) where: Base-Base interactions energy: -354.334 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.558 local terms energy: -172.237021 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -543.135702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.135702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191671 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.070 local terms energy: -167.609668 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -510.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592482 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.581 local terms energy: -173.116276 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -465.965389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.965389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.403094 (E_RNA) where: Base-Base interactions energy: -332.984 where: short stacking energy: -130.487 Base-Backbone interact. energy: 0.605 local terms energy: -134.024145 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -31.872 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -475.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102807 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.342 local terms energy: -145.267854 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -428.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012765 (E_RNA) where: Base-Base interactions energy: -291.968 where: short stacking energy: -119.639 Base-Backbone interact. energy: 0.427 local terms energy: -137.471514 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -32.911 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -637.592745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.592745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.062787 (E_RNA) where: Base-Base interactions energy: -455.871 where: short stacking energy: -178.191 Base-Backbone interact. energy: 2.576 local terms energy: -185.767242 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -581.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636435 (E_RNA) where: Base-Base interactions energy: -403.638 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.649 local terms energy: -178.349489 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -570.835480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454212 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.183 local terms energy: -179.440150 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -569.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581895 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -166.226 Base-Backbone interact. energy: 1.507 local terms energy: -175.629542 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.137 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -537.427134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430437 (E_RNA) where: Base-Base interactions energy: -362.393 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.226 local terms energy: -175.810832 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -44.763 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -534.027520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550059 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -161.665 Base-Backbone interact. energy: 0.640 local terms energy: -168.030525 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -38.114 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: 113 Temperature: 1.200000 Total energy: -482.027981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.243660 (E_RNA) where: Base-Base interactions energy: -316.846 where: short stacking energy: -147.444 Base-Backbone interact. energy: 0.933 local terms energy: -166.330147 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -47.274 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -456.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.524279 (E_RNA) where: Base-Base interactions energy: -297.462 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.134 local terms energy: -160.928073 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -460.604445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.795218 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.783 local terms energy: -149.020778 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.556 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -421.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.417433 (E_RNA) where: Base-Base interactions energy: -280.929 where: short stacking energy: -120.718 Base-Backbone interact. energy: -0.333 local terms energy: -140.155200 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -31.953 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -635.543889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.543889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.174822 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -163.951 Base-Backbone interact. energy: -1.371 local terms energy: -189.228742 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -580.371311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128336 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -180.121 Base-Backbone interact. energy: -2.060 local terms energy: -170.355505 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -566.941427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751977 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.170 local terms energy: -177.515301 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -52.274 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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -571.284260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900849 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -173.414 Base-Backbone interact. energy: -1.046 local terms energy: -180.911435 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -49.420 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -533.144323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.712751 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.571 local terms energy: -161.349785 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -46.823 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -531.148819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405121 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -148.264 Base-Backbone interact. energy: 2.871 local terms energy: -175.259458 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -45.092 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -469.720546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.720546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.577065 (E_RNA) where: Base-Base interactions energy: -323.048 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.191 local terms energy: -147.338241 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -443.149178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.197325 (E_RNA) where: Base-Base interactions energy: -305.653 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.494 local terms energy: -138.050098 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -447.706933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019613 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -129.514 Base-Backbone interact. energy: 1.382 local terms energy: -150.731294 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -385.365652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.654528 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.127 local terms energy: -116.714144 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.058 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: 115 Temperature: 0.900000 Total energy: -639.976672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.976672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.984274 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -164.947 Base-Backbone interact. energy: -2.134 local terms energy: -189.519552 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.883944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617024 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -181.586 Base-Backbone interact. energy: 1.185 local terms energy: -186.620526 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -568.520829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463792 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.677 local terms energy: -193.794231 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -564.436103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986162 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.799 local terms energy: -188.769183 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -524.539102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.539102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370064 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.175 local terms energy: -171.413398 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -44.993 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798697 (E_RNA) where: Base-Base interactions energy: -343.635 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.871 local terms energy: -186.292609 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -54.132 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -461.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.232150 (E_RNA) where: Base-Base interactions energy: -309.077 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.633 local terms energy: -152.522054 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -35.807 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -462.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.267101 (E_RNA) where: Base-Base interactions energy: -317.871 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.169 local terms energy: -146.227132 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -445.888847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.888847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003118 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -121.078 Base-Backbone interact. energy: -1.060 local terms energy: -135.490960 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -409.579476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.579476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.956944 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.903 local terms energy: -147.227943 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -31.994 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -644.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.022104 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.600 local terms energy: -209.632342 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -590.751304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641552 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -184.336 Base-Backbone interact. energy: 0.137 local terms energy: -177.829230 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -583.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690157 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -179.618 Base-Backbone interact. energy: -0.302 local terms energy: -189.141049 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.410 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -545.766194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213956 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.043 local terms energy: -164.125897 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -46.930 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -559.897677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377194 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.623 local terms energy: -171.868830 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.487316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.086635 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -153.498 Base-Backbone interact. energy: 1.266 local terms energy: -169.863905 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -478.299842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732458 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.482 local terms energy: -159.491381 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -32.661 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -456.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389054 (E_RNA) where: Base-Base interactions energy: -317.861 where: short stacking energy: -140.390 Base-Backbone interact. energy: 0.092 local terms energy: -138.620741 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -42.028 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -432.630757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.630757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.455051 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.999 local terms energy: -153.980837 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 3.824 (S_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: 116 Temperature: 1.350000 Total energy: -440.271860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.863659 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -110.360 Base-Backbone interact. energy: 1.048 local terms energy: -155.854028 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -41.463 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -650.011520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.226355 (E_RNA) where: Base-Base interactions energy: -463.356 where: short stacking energy: -181.346 Base-Backbone interact. energy: -1.698 local terms energy: -185.173117 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -57.070 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -590.732223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.732223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091391 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -176.963 Base-Backbone interact. energy: -1.754 local terms energy: -190.831982 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -57.660 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -565.747280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447008 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.341 local terms energy: -187.712455 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -543.485871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315382 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.497 local terms energy: -179.085340 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -561.438784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408536 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -158.688 Base-Backbone interact. energy: 0.896 local terms energy: -179.670616 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.843 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -517.134608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210129 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.465 local terms energy: -168.674348 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -493.016186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642519 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.532 local terms energy: -162.115854 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -36.021 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -464.998533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.998533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429722 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.903 local terms energy: -167.405677 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -38.495 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -463.451166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703131 (E_RNA) where: Base-Base interactions energy: -311.277 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.220 local terms energy: -152.205260 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -38.768 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -430.643042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.195908 (E_RNA) where: Base-Base interactions energy: -281.133 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.513 local terms energy: -149.550469 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -32.703 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -642.311202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.311202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.273805 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -177.672 Base-Backbone interact. energy: -2.329 local terms energy: -197.070473 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -55.822 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336002 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.522 local terms energy: -195.139538 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -574.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241227 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.529 local terms energy: -179.720890 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -53.029 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.493221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880773 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.701 local terms energy: -179.374141 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -558.255808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621331 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.997 local terms energy: -175.206031 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.256 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -490.982396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.140288 (E_RNA) where: Base-Base interactions energy: -327.952 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.458 local terms energy: -163.730986 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -476.818058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224233 (E_RNA) where: Base-Base interactions energy: -314.943 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.403 local terms energy: -161.878891 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -34.626 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -448.736689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974841 (E_RNA) where: Base-Base interactions energy: -292.056 where: short stacking energy: -132.970 Base-Backbone interact. energy: 1.166 local terms energy: -158.084680 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -39.347 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -462.426172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.325378 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -127.086 Base-Backbone interact. energy: 0.521 local terms energy: -141.941639 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -435.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.213598 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.065 local terms energy: -146.712279 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -43.539 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -640.811409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.811409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156785 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -185.977 Base-Backbone interact. energy: -0.291 local terms energy: -197.868105 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -611.916047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.916047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.462432 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -182.560 Base-Backbone interact. energy: 0.041 local terms energy: -207.447849 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -56.455 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -568.752944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898313 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.026 local terms energy: -194.552949 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -54.132 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -563.210987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617312 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -165.033 Base-Backbone interact. energy: 0.192 local terms energy: -199.782727 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -59.193 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.861885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705093 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.075 local terms energy: -166.348310 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -48.950 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.656215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.656215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212088 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.260 local terms energy: -172.267370 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -38.478 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -492.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235529 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.209 local terms energy: -148.227639 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -31.423 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -480.746039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.221882 (E_RNA) where: Base-Base interactions energy: -321.680 where: short stacking energy: -138.946 Base-Backbone interact. energy: 0.075 local terms energy: -159.616742 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -42.114 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -436.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.063808 (E_RNA) where: Base-Base interactions energy: -299.764 where: short stacking energy: -126.483 Base-Backbone interact. energy: -0.006 local terms energy: -139.294031 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -442.991379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.087202 (E_RNA) where: Base-Base interactions energy: -294.856 where: short stacking energy: -130.099 Base-Backbone interact. energy: 0.722 local terms energy: -150.953844 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -652.780584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.780584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.947029 (E_RNA) where: Base-Base interactions energy: -456.006 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.569 local terms energy: -197.372014 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -581.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746479 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -163.406 Base-Backbone interact. energy: 0.189 local terms energy: -186.676001 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -584.403855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111738 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.086 local terms energy: -192.456692 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -53.182 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836653 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.506 local terms energy: -188.330527 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -542.701674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.701674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740887 (E_RNA) where: Base-Base interactions energy: -369.673 where: short stacking energy: -162.127 Base-Backbone interact. energy: 0.614 local terms energy: -174.681215 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -522.111423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876370 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.092 local terms energy: -171.795442 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.831 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: 120 Temperature: 1.200000 Total energy: -511.222537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.222537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.383373 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -149.221 Base-Backbone interact. energy: -1.788 local terms energy: -145.992164 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.511 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -463.364771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.639409 (E_RNA) where: Base-Base interactions energy: -312.824 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.281 local terms energy: -150.534481 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -40.812 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -466.984518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459075 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.251 local terms energy: -143.266019 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -416.444452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.579598 (E_RNA) where: Base-Base interactions energy: -274.787 where: short stacking energy: -117.556 Base-Backbone interact. energy: 1.939 local terms energy: -143.731189 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -27.633 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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -637.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.100056 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.249 local terms energy: -191.704374 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -584.620422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429463 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.269 local terms energy: -188.250906 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -576.693770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039536 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -159.091 Base-Backbone interact. energy: -1.740 local terms energy: -175.753898 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -43.727 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -555.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089659 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.476 local terms energy: -184.364923 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -527.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431316 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.649 local terms energy: -162.679489 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -494.953395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784603 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -140.243 Base-Backbone interact. energy: -1.194 local terms energy: -152.566924 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -37.813 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -530.668469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.668469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870119 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.161 local terms energy: -161.832147 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -465.924259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.924259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905833 (E_RNA) where: Base-Base interactions energy: -304.535 where: short stacking energy: -129.290 Base-Backbone interact. energy: -1.447 local terms energy: -160.923224 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -444.347134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.347134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.827209 (E_RNA) where: Base-Base interactions energy: -293.622 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.652 local terms energy: -152.552677 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -401.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.595831 (E_RNA) where: Base-Base interactions energy: -267.037 where: short stacking energy: -112.188 Base-Backbone interact. energy: 0.799 local terms energy: -135.358017 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -632.030549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.442841 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.668 local terms energy: -193.225280 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -56.911 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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.874773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001270 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.222 local terms energy: -192.441765 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -560.371680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215439 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.789 local terms energy: -177.326410 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -549.594909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227651 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.807 local terms energy: -163.688750 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.419 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -566.524825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789929 (E_RNA) where: Base-Base interactions energy: -375.176 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.364 local terms energy: -192.250023 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -524.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768659 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.388 local terms energy: -165.427952 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.145 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -523.093917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704085 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -150.681 Base-Backbone interact. energy: 0.832 local terms energy: -164.808036 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -442.421381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.421381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.261778 (E_RNA) where: Base-Base interactions energy: -293.130 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.449 local terms energy: -149.683307 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -424.360766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.360766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.470393 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -114.459 Base-Backbone interact. energy: -1.172 local terms energy: -134.473280 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -23.158 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -395.802584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041871 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.364 local terms energy: -136.901618 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -16.097 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -637.661803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.661803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123311 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -172.438 Base-Backbone interact. energy: -1.227 local terms energy: -202.695865 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -55.444 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -581.379517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945360 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -172.001 Base-Backbone interact. energy: -1.260 local terms energy: -173.183316 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.229 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.036935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965366 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.580 local terms energy: -184.029699 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.770 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -549.105603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322731 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -163.607 Base-Backbone interact. energy: 0.487 local terms energy: -172.667039 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.256 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.087809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942214 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -156.142 Base-Backbone interact. energy: 1.159 local terms energy: -178.716054 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.675 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -538.943960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.713681 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.258 local terms energy: -158.285960 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.056 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -491.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.696774 (E_RNA) where: Base-Base interactions energy: -343.861 where: short stacking energy: -140.056 Base-Backbone interact. energy: 1.561 local terms energy: -149.397143 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -38.097 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: 123 Temperature: 1.250000 Total energy: -470.935643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133206 (E_RNA) where: Base-Base interactions energy: -306.922 where: short stacking energy: -123.819 Base-Backbone interact. energy: 1.924 local terms energy: -167.134996 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -407.184139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.184139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.620452 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.269 local terms energy: -141.279959 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -26.008 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -396.574814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.574814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.079947 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -107.434 Base-Backbone interact. energy: 1.126 local terms energy: -136.548366 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -633.813604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.813604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.273047 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -167.513 Base-Backbone interact. energy: -1.564 local terms energy: -190.522407 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -54.746 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -582.796107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039860 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.586 local terms energy: -192.187099 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -579.150466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848922 (E_RNA) where: Base-Base interactions energy: -390.444 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.709 local terms energy: -188.695686 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -54.722 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -542.291978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595697 (E_RNA) where: Base-Base interactions energy: -363.509 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.884 local terms energy: -178.202324 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -543.290453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254810 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.813 local terms energy: -170.544917 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -535.505799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268042 (E_RNA) where: Base-Base interactions energy: -367.164 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.126 local terms energy: -168.978272 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -42.922 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: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -524.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338744 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -150.102 Base-Backbone interact. energy: 0.857 local terms energy: -156.935207 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -458.697493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.697493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047735 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.016 local terms energy: -155.967590 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -40.967 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -411.467933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.467933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.501651 (E_RNA) where: Base-Base interactions energy: -273.637 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.107 local terms energy: -139.757754 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -433.508966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.508966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236334 (E_RNA) where: Base-Base interactions energy: -284.438 where: short stacking energy: -109.786 Base-Backbone interact. energy: -0.228 local terms energy: -149.570879 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -27.506 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -641.537058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.537058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.111642 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -178.519 Base-Backbone interact. energy: -1.367 local terms energy: -197.046214 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -48.281 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -590.657652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834553 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -173.987 Base-Backbone interact. energy: -1.361 local terms energy: -192.431762 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685440 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.161 local terms energy: -184.156816 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.957 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -550.540090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314550 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.010 local terms energy: -186.601840 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -531.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844694 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -158.489 Base-Backbone interact. energy: -1.471 local terms energy: -158.270435 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -529.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.507771 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.071 local terms energy: -170.468138 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.877 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -495.352488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.743987 (E_RNA) where: Base-Base interactions energy: -345.136 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.027 local terms energy: -150.580468 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -44.422 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -445.214990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.214990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.290191 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.375 local terms energy: -141.456415 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -431.181557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.181557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.181557 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -117.569 Base-Backbone interact. energy: 1.648 local terms energy: -156.213391 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -28.974 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: 125 Temperature: 1.350000 Total energy: -437.487828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.487828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.731823 (E_RNA) where: Base-Base interactions energy: -308.390 where: short stacking energy: -128.343 Base-Backbone interact. energy: 0.011 local terms energy: -129.353313 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -29.658 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -648.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.986329 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -178.282 Base-Backbone interact. energy: -1.425 local terms energy: -198.043132 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -581.066137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933663 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -165.694 Base-Backbone interact. energy: 5.572 local terms energy: -181.361750 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -584.759024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416045 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.037 local terms energy: -182.493317 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.059 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -556.982827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182326 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.017 local terms energy: -178.444493 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -53.187 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -549.208684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664152 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.149 local terms energy: -165.150308 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -512.972107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.370682 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -139.821 Base-Backbone interact. energy: 5.275 local terms energy: -161.144861 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -45.588 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -471.829022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438770 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -149.361 Base-Backbone interact. energy: 1.099 local terms energy: -149.933945 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -460.675553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138899 (E_RNA) where: Base-Base interactions energy: -303.081 where: short stacking energy: -123.398 Base-Backbone interact. energy: -1.235 local terms energy: -156.822848 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -448.469152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.469152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.136821 (E_RNA) where: Base-Base interactions energy: -297.738 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.895 local terms energy: -150.503913 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -32.995 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -420.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.847568 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -112.233 Base-Backbone interact. energy: -1.757 local terms energy: -138.021635 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -646.392571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.392571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.720172 (E_RNA) where: Base-Base interactions energy: -450.342 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.298 local terms energy: -197.080533 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -599.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882385 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.006 local terms energy: -193.221839 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -564.787491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763192 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.039 local terms energy: -187.163181 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -546.296614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927573 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -148.647 Base-Backbone interact. energy: 0.459 local terms energy: -175.901292 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -559.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333073 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.581 local terms energy: -177.899725 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -44.939 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -513.445001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.445001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869368 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -148.191 Base-Backbone interact. energy: -3.049 local terms energy: -162.616558 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -41.336 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -481.608170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.608170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022378 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -124.197 Base-Backbone interact. energy: -1.216 local terms energy: -163.217600 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -33.457 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -497.618182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745664 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -138.579 Base-Backbone interact. energy: 2.727 local terms energy: -170.305385 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -39.562 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -461.008223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783872 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.792 local terms energy: -145.095969 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.490 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -411.826817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.826817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.417479 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.224 local terms energy: -119.482193 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.823 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -644.354592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.354592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124807 (E_RNA) where: Base-Base interactions energy: -455.701 where: short stacking energy: -180.109 Base-Backbone interact. energy: -1.451 local terms energy: -187.972661 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -55.051 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270892 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.044 local terms energy: -184.234069 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -582.136635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046095 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -175.385 Base-Backbone interact. energy: 0.073 local terms energy: -187.858814 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -54.126 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -547.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315134 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.283 local terms energy: -171.251388 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -552.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572912 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.161 local terms energy: -178.151619 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -540.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778878 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -165.874 Base-Backbone interact. energy: 0.655 local terms energy: -178.126932 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -50.361 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -477.485824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.662702 (E_RNA) where: Base-Base interactions energy: -320.573 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.301 local terms energy: -156.788901 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -36.314 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -487.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216435 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -137.620 Base-Backbone interact. energy: -1.095 local terms energy: -147.367918 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -439.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264898 (E_RNA) where: Base-Base interactions energy: -304.439 where: short stacking energy: -137.349 Base-Backbone interact. energy: 1.509 local terms energy: -137.335348 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.604 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -420.425483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.425483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926580 (E_RNA) where: Base-Base interactions energy: -286.934 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.014 local terms energy: -133.978070 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -32.913 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -641.733855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.733855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.037053 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -180.993 Base-Backbone interact. energy: -0.526 local terms energy: -198.543044 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -54.345 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -583.346072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169174 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.052 local terms energy: -186.223851 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -592.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962628 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.012 local terms energy: -190.873398 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -552.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465890 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.661 local terms energy: -173.792364 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -537.196031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761403 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.446 local terms energy: -173.836352 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -514.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.224998 (E_RNA) where: Base-Base interactions energy: -354.156 where: short stacking energy: -137.183 Base-Backbone interact. energy: 0.508 local terms energy: -162.576647 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -486.859935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.389776 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.139 local terms energy: -140.498677 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -41.283 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -447.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945483 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -122.116 Base-Backbone interact. energy: 1.228 local terms energy: -156.068272 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -487.426781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.426781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.689322 (E_RNA) where: Base-Base interactions energy: -322.124 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.452 local terms energy: -166.113247 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -459.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759548 (E_RNA) where: Base-Base interactions energy: -322.173 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.453 local terms energy: -139.133683 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -647.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.738790 (E_RNA) where: Base-Base interactions energy: -453.000 where: short stacking energy: -180.303 Base-Backbone interact. energy: 1.697 local terms energy: -197.435504 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.366307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598208 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -186.213 Base-Backbone interact. energy: 0.564 local terms energy: -208.163209 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -569.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046898 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.200 local terms energy: -171.685483 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -51.315 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -546.767434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810138 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.246 local terms energy: -172.024976 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -552.094885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540769 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.858 local terms energy: -168.726899 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -44.233 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: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -542.360782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817135 (E_RNA) where: Base-Base interactions energy: -368.507 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.201 local terms energy: -175.108627 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.971870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.971870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.115962 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.485 local terms energy: -161.016675 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -469.415776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.415776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588231 (E_RNA) where: Base-Base interactions energy: -323.835 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.613 local terms energy: -146.140476 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -443.181401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.181401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639972 (E_RNA) where: Base-Base interactions energy: -285.170 where: short stacking energy: -104.209 Base-Backbone interact. energy: 1.918 local terms energy: -160.387460 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -32.248 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: 130 Temperature: 1.350000 Total energy: -440.155518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.432102 (E_RNA) where: Base-Base interactions energy: -293.094 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.399 local terms energy: -146.939110 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -34.036 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -645.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.512629 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -171.967 Base-Backbone interact. energy: -1.604 local terms energy: -192.475769 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -579.079001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854153 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.482 local terms energy: -174.340343 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.763 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -582.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892347 (E_RNA) where: Base-Base interactions energy: -381.285 where: short stacking energy: -172.880 Base-Backbone interact. energy: -1.324 local terms energy: -200.283139 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -58.980 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -539.136795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315286 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.230 local terms energy: -171.702801 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -534.292689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957698 (E_RNA) where: Base-Base interactions energy: -354.504 where: short stacking energy: -152.569 Base-Backbone interact. energy: 0.360 local terms energy: -180.814167 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.897 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -549.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078830 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.568 local terms energy: -174.238186 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -497.272607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099021 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.745 local terms energy: -159.683179 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.510 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -434.898969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.898969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.483846 (E_RNA) where: Base-Base interactions energy: -295.576 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.348 local terms energy: -139.559733 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -32.533 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: 131 Temperature: 1.300000 Total energy: -448.396770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.396770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908826 (E_RNA) where: Base-Base interactions energy: -309.367 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.535 local terms energy: -139.006739 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -26.605 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -396.660524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.660524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.997586 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -98.016 Base-Backbone interact. energy: 0.245 local terms energy: -143.077751 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -642.300357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.300357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.815253 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -177.824 Base-Backbone interact. energy: -1.532 local terms energy: -196.588118 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -53.227 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: 132 Temperature: 0.950000 Total energy: -573.321014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794052 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.335 local terms energy: -184.273157 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -47.033 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -581.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102662 (E_RNA) where: Base-Base interactions energy: -395.554 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.167 local terms energy: -186.381573 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -55.714 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -554.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810674 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -163.158 Base-Backbone interact. energy: 3.785 local terms energy: -184.830740 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -531.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718783 (E_RNA) where: Base-Base interactions energy: -350.169 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.700 local terms energy: -180.849471 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -45.142 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -512.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306811 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.172 local terms energy: -163.017811 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -456.198673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.198673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.720159 (E_RNA) where: Base-Base interactions energy: -301.721 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.295 local terms energy: -154.704156 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -424.989675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.542117 (E_RNA) where: Base-Base interactions energy: -283.020 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.302 local terms energy: -144.220472 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.161862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.161862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116385 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -137.809 Base-Backbone interact. energy: 0.503 local terms energy: -156.933469 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -396.314433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101902 (E_RNA) where: Base-Base interactions energy: -253.189 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.196 local terms energy: -143.716981 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -16.851 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -638.557462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.557462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.054755 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -173.476 Base-Backbone interact. energy: -1.106 local terms energy: -206.069638 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -60.307 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -586.071646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387684 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -163.182 Base-Backbone interact. energy: 1.409 local terms energy: -193.478327 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -563.527578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776340 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.163 local terms energy: -180.268146 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -569.635092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314500 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.755 local terms energy: -180.641197 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.163828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140627 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.146 local terms energy: -170.552218 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.366189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110705 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -156.896 Base-Backbone interact. energy: 1.129 local terms energy: -175.630688 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -45.523 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -458.733008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.733008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991936 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.208 local terms energy: -161.243172 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -481.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438400 (E_RNA) where: Base-Base interactions energy: -325.993 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.409 local terms energy: -156.036691 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -392.431393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.431393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443054 (E_RNA) where: Base-Base interactions energy: -247.358 where: short stacking energy: -104.361 Base-Backbone interact. energy: -1.083 local terms energy: -145.002431 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -393.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.180175 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -100.719 Base-Backbone interact. energy: 0.701 local terms energy: -141.124457 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -23.551 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -652.498336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.498336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.468699 (E_RNA) where: Base-Base interactions energy: -448.487 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.104 local terms energy: -204.877605 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -59.584 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -592.214540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038989 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.646 local terms energy: -193.309511 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -61.765 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: 134 Temperature: 1.000000 Total energy: -574.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266903 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.313 local terms energy: -199.342621 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -54.517 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -564.282642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617405 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.021 local terms energy: -184.088915 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -54.334 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: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -535.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927957 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -156.612 Base-Backbone interact. energy: 2.581 local terms energy: -169.090013 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -45.863 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -528.511580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416043 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.565 local terms energy: -165.812914 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -42.885 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -471.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400470 (E_RNA) where: Base-Base interactions energy: -324.290 where: short stacking energy: -131.634 Base-Backbone interact. energy: 2.073 local terms energy: -151.182783 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -462.699768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.536876 (E_RNA) where: Base-Base interactions energy: -320.509 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.452 local terms energy: -142.575263 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -413.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.548451 (E_RNA) where: Base-Base interactions energy: -276.187 where: short stacking energy: -104.488 Base-Backbone interact. energy: -1.397 local terms energy: -136.964767 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -405.432962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.432962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.156566 (E_RNA) where: Base-Base interactions energy: -266.579 where: short stacking energy: -113.787 Base-Backbone interact. energy: 0.823 local terms energy: -140.400686 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -642.031214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.031214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.978052 (E_RNA) where: Base-Base interactions energy: -453.459 where: short stacking energy: -179.284 Base-Backbone interact. energy: -1.609 local terms energy: -187.910366 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -55.604 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.879776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455107 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.736 local terms energy: -195.172928 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -56.318 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -579.764494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878168 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -167.791 Base-Backbone interact. energy: 3.261 local terms energy: -190.151841 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.920427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.920427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904060 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.675 local terms energy: -164.168479 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -529.388947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973374 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -149.381 Base-Backbone interact. energy: -1.054 local terms energy: -165.632691 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -45.444 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -541.730249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167054 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.377 local terms energy: -175.813302 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -455.819930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848903 (E_RNA) where: Base-Base interactions energy: -309.778 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.177 local terms energy: -146.893473 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -448.546499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.546499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094822 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.798 local terms energy: -151.442958 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -465.165669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.165669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.938669 (E_RNA) where: Base-Base interactions energy: -296.373 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.631 local terms energy: -168.934362 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -43.192 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -414.276935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.276935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925769 (E_RNA) where: Base-Base interactions energy: -276.007 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.346 local terms energy: -138.572288 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -24.190 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -644.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.881939 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -176.932 Base-Backbone interact. energy: 0.236 local terms energy: -202.544356 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -54.295 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -586.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748844 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.402 local terms energy: -189.280758 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -53.154 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: 136 Temperature: 1.000000 Total energy: -592.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650130 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.856 local terms energy: -184.163242 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -54.604 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -572.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116588 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.271 local terms energy: -182.799438 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -530.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487073 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.198 local terms energy: -160.729897 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -499.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626937 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.270 local terms energy: -167.600048 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -42.266 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -500.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.382103 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -137.133 Base-Backbone interact. energy: 1.916 local terms energy: -176.447254 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -459.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.469331 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -131.290 Base-Backbone interact. energy: 2.059 local terms energy: -138.638361 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -476.835885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574659 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -127.960 Base-Backbone interact. energy: 0.556 local terms energy: -159.010045 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.270 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -440.107108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.107108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777575 (E_RNA) where: Base-Base interactions energy: -293.971 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.168 local terms energy: -146.639131 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -642.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.473348 (E_RNA) where: Base-Base interactions energy: -455.968 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.608 local terms energy: -186.898066 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.921 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998198 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -169.720 Base-Backbone interact. energy: 0.504 local terms energy: -186.500231 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -55.229 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -577.118435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336429 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -177.571 Base-Backbone interact. energy: -0.421 local terms energy: -185.417756 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -50.492 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.619427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495148 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -178.177 Base-Backbone interact. energy: -0.700 local terms energy: -172.323545 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -540.613962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469570 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.533 local terms energy: -172.753082 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -525.871621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976839 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -141.583 Base-Backbone interact. energy: -1.820 local terms energy: -158.869682 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -485.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119379 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.177 local terms energy: -165.779680 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -34.824 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -488.747177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105108 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.047 local terms energy: -149.645119 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -461.307936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.307936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.999161 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.833 local terms energy: -144.980428 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -414.220796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.842170 (E_RNA) where: Base-Base interactions energy: -278.033 where: short stacking energy: -119.844 Base-Backbone interact. energy: 3.059 local terms energy: -139.867888 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.979 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -638.903001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.953109 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.778 local terms energy: -191.927665 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.827541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383903 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -182.357 Base-Backbone interact. energy: -0.084 local terms energy: -193.659098 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -56.024 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -571.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326743 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.508 local terms energy: -179.788011 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.297307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221733 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.024 local terms energy: -194.070453 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -544.717450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077984 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.727 local terms energy: -184.906454 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -47.233 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.480013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187309 (E_RNA) where: Base-Base interactions energy: -352.551 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.394 local terms energy: -166.242592 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.059 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -483.134181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.134181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299531 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.572 local terms energy: -154.536318 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -37.378 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -471.551314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.551314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.194014 (E_RNA) where: Base-Base interactions energy: -307.458 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.512 local terms energy: -164.224478 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -32.670 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -451.132813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.132813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.386343 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -130.668 Base-Backbone interact. energy: -1.517 local terms energy: -140.109951 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -35.537 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -395.431328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.947815 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.997 local terms energy: -134.505466 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -635.383184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.383184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.486722 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.614 local terms energy: -187.655238 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -588.262551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423621 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -173.136 Base-Backbone interact. energy: 0.150 local terms energy: -181.095249 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.185 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -568.958064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862108 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.152 local terms energy: -172.090654 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -563.567083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850396 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.298 local terms energy: -187.546789 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -538.634374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983521 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -153.114 Base-Backbone interact. energy: 1.628 local terms energy: -169.046005 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -498.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331457 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.259 local terms energy: -169.305413 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -496.563536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.863199 (E_RNA) where: Base-Base interactions energy: -333.135 where: short stacking energy: -148.922 Base-Backbone interact. energy: 0.137 local terms energy: -164.865518 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -459.427890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873000 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.335 local terms energy: -157.980437 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -464.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.748449 (E_RNA) where: Base-Base interactions energy: -317.022 where: short stacking energy: -134.241 Base-Backbone interact. energy: 0.195 local terms energy: -148.921196 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -407.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.511650 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -105.745 Base-Backbone interact. energy: 0.034 local terms energy: -144.533979 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -644.962876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.962876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034391 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.607 local terms energy: -203.379375 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -54.147 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -586.147623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866569 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.206 local terms energy: -184.676726 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -47.897 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -566.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216998 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.199 local terms energy: -181.019876 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -542.141421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265488 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.921 local terms energy: -173.977619 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -43.815 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -550.377779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291124 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -163.610 Base-Backbone interact. energy: 2.056 local terms energy: -182.802650 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -508.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329443 (E_RNA) where: Base-Base interactions energy: -344.067 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.271 local terms energy: -164.991418 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -45.129 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -476.897469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013642 (E_RNA) where: Base-Base interactions energy: -316.905 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.156 local terms energy: -159.953308 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -35.868 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -453.321977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.532313 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.404 local terms energy: -146.411753 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -468.094751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.529511 (E_RNA) where: Base-Base interactions energy: -298.379 where: short stacking energy: -129.875 Base-Backbone interact. energy: -1.774 local terms energy: -168.376917 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -404.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.798535 (E_RNA) where: Base-Base interactions energy: -273.455 where: short stacking energy: -112.103 Base-Backbone interact. energy: 1.024 local terms energy: -133.367961 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -25.667 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -635.714427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.714427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.449474 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -163.894 Base-Backbone interact. energy: 0.354 local terms energy: -199.617025 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -57.863 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -600.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922841 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -191.665 Base-Backbone interact. energy: -0.007 local terms energy: -187.871615 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -577.194639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937452 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.048 local terms energy: -184.075222 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -550.796112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097118 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.062 local terms energy: -167.176677 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -534.566672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098546 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.083 local terms energy: -167.920588 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -46.371 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -536.195976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567097 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -144.995 Base-Backbone interact. energy: 0.644 local terms energy: -172.857495 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.981 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -482.963242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.963242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934389 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -135.700 Base-Backbone interact. energy: 0.008 local terms energy: -155.768473 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -39.037 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -467.667474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.031047 (E_RNA) where: Base-Base interactions energy: -325.089 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.645 local terms energy: -142.296827 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -44.308 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -472.331471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.648637 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.012 local terms energy: -143.869609 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -414.778752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.778752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.967822 (E_RNA) where: Base-Base interactions energy: -290.133 where: short stacking energy: -122.831 Base-Backbone interact. energy: 2.050 local terms energy: -126.884498 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -28.170 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -643.193679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.193679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969439 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.420 local terms energy: -195.666928 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -587.710631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480922 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.106 local terms energy: -192.105405 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -584.338719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997937 (E_RNA) where: Base-Base interactions energy: -396.608 where: short stacking energy: -172.803 Base-Backbone interact. energy: -1.124 local terms energy: -187.265926 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -578.335513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911492 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -161.124 Base-Backbone interact. energy: 0.983 local terms energy: -193.429017 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -54.842 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -545.029233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450116 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.196 local terms energy: -175.903371 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -513.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474235 (E_RNA) where: Base-Base interactions energy: -359.143 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.292 local terms energy: -155.623268 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -40.307 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -512.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916277 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -144.503 Base-Backbone interact. energy: 0.495 local terms energy: -156.206949 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.724 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -497.504194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857928 (E_RNA) where: Base-Base interactions energy: -327.194 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.134 local terms energy: -171.529858 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -52.887 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -451.508153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.508153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195470 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -131.178 Base-Backbone interact. energy: 1.055 local terms energy: -137.018343 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -35.960 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -400.743703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.743703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.534917 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.921 local terms energy: -131.085271 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -643.526865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.526865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.496109 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -177.820 Base-Backbone interact. energy: -1.429 local terms energy: -193.548443 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -54.409 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268967 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -160.539 Base-Backbone interact. energy: 1.220 local terms energy: -197.635838 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -579.543707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653248 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.269 local terms energy: -194.014607 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -56.968 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346578 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.351 local terms energy: -175.722245 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -540.683009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.683009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885612 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.144 local terms energy: -174.326155 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.454 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -507.637593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957078 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -147.759 Base-Backbone interact. energy: 1.173 local terms energy: -165.826697 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -497.569666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.075260 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -140.628 Base-Backbone interact. energy: -1.487 local terms energy: -152.538646 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -446.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195935 (E_RNA) where: Base-Base interactions energy: -313.562 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.284 local terms energy: -133.349393 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -489.586724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.409601 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.269 local terms energy: -157.989583 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -399.887481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.887481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.230634 (E_RNA) where: Base-Base interactions energy: -276.013 where: short stacking energy: -121.654 Base-Backbone interact. energy: 0.345 local terms energy: -124.561963 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -28.354 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -645.403956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.403956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.922176 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.957 local terms energy: -206.746064 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -59.150 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: 144 Temperature: 0.950000 Total energy: -585.681576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923349 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.030 local terms energy: -198.488120 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -56.213 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.195017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706750 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.523 local terms energy: -191.044933 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085946 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.212 local terms energy: -184.077196 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -553.249457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216951 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.673 local terms energy: -174.404894 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -512.467155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609430 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.061 local terms energy: -159.908788 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -45.048 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -500.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.792999 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.445 local terms energy: -142.851417 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -471.046603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792911 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -135.449 Base-Backbone interact. energy: 1.173 local terms energy: -130.687763 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -44.320 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -410.914357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.914357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.415724 (E_RNA) where: Base-Base interactions energy: -257.036 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.748 local terms energy: -153.631293 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -444.800867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.498168 (E_RNA) where: Base-Base interactions energy: -299.104 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.955 local terms energy: -144.438964 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -653.673792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.673792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.211602 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -182.762 Base-Backbone interact. energy: 1.422 local terms energy: -201.158399 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -57.403 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: 145 Temperature: 0.950000 Total energy: -589.275861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029039 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.052 local terms energy: -181.097699 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -51.547 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -565.754057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857575 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.286 local terms energy: -191.991842 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -562.933897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216047 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -162.580 Base-Backbone interact. energy: -1.038 local terms energy: -185.580047 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -544.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535506 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -159.495 Base-Backbone interact. energy: -1.154 local terms energy: -181.468148 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -526.165633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980265 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.460 local terms energy: -164.067985 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -504.366229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.366229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819684 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.181 local terms energy: -172.201678 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.646 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -487.837558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441196 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.380 local terms energy: -162.670044 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -417.574166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.574166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207269 (E_RNA) where: Base-Base interactions energy: -273.768 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.912 local terms energy: -144.527493 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -425.050152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239365 (E_RNA) where: Base-Base interactions energy: -288.140 where: short stacking energy: -126.394 Base-Backbone interact. energy: -2.217 local terms energy: -134.881611 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.163 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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -634.618142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.618142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845131 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -167.501 Base-Backbone interact. energy: 1.660 local terms energy: -206.695979 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -565.824442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.824442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467454 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.224 local terms energy: -182.609461 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -589.655246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454581 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -182.903 Base-Backbone interact. energy: 0.382 local terms energy: -181.936388 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -569.450716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360426 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.106 local terms energy: -195.900461 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -537.127685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071315 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.295 local terms energy: -180.882671 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -53.096 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -523.198504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.919219 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.178 local terms energy: -166.968366 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -43.927 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -490.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849727 (E_RNA) where: Base-Base interactions energy: -339.952 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.241 local terms energy: -150.656522 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -456.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224103 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -127.909 Base-Backbone interact. energy: 0.067 local terms energy: -163.733817 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -466.715842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019312 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -125.442 Base-Backbone interact. energy: 3.694 local terms energy: -156.366169 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.941 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -401.763846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.246107 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.084 local terms energy: -133.612371 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -16.843 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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -637.641120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.641120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.486007 (E_RNA) where: Base-Base interactions energy: -455.385 where: short stacking energy: -163.375 Base-Backbone interact. energy: -1.364 local terms energy: -181.736624 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -597.414112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191592 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.652 local terms energy: -182.334372 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -565.004604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797181 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.065 local terms energy: -186.601635 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -550.331393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167799 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.209 local terms energy: -179.568070 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -537.837510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893213 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.142 local terms energy: -166.062829 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -535.357203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.357203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437884 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.008 local terms energy: -179.788534 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -519.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974779 (E_RNA) where: Base-Base interactions energy: -349.683 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.228 local terms energy: -171.063284 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -47.450 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -453.347566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.895326 (E_RNA) where: Base-Base interactions energy: -307.084 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.439 local terms energy: -146.372432 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -437.879093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.879093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.778898 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.137 local terms energy: -141.294494 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -20.744 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -420.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.207571 (E_RNA) where: Base-Base interactions energy: -276.665 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.419 local terms energy: -144.122942 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -645.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.967233 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -173.088 Base-Backbone interact. energy: -1.185 local terms energy: -199.322944 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.479466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198887 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -175.502 Base-Backbone interact. energy: 2.025 local terms energy: -196.123488 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -56.832 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -575.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282178 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -174.811 Base-Backbone interact. energy: -1.396 local terms energy: -180.190999 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.490658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.490658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982323 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.336 local terms energy: -179.285562 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -528.596140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918142 (E_RNA) where: Base-Base interactions energy: -365.273 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.999 local terms energy: -163.646715 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 1.322 (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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -509.575868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021966 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.518 local terms energy: -168.336778 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -45.383 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -487.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910582 (E_RNA) where: Base-Base interactions energy: -332.941 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.259 local terms energy: -155.710570 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -469.495152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.743233 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.383 local terms energy: -156.318301 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -41.542 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -436.028242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.028242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.540468 (E_RNA) where: Base-Base interactions energy: -287.847 where: short stacking energy: -129.538 Base-Backbone interact. energy: -1.109 local terms energy: -147.584818 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -33.783 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -420.187732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.187732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.363238 (E_RNA) where: Base-Base interactions energy: -298.145 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.836 local terms energy: -122.382303 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -650.726939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.726939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.634894 (E_RNA) where: Base-Base interactions energy: -465.884 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.792 local terms energy: -184.958495 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.641599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640723 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.865 local terms energy: -193.041410 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -589.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119996 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.641 local terms energy: -197.434346 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -574.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030327 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.112 local terms energy: -192.165890 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -544.739567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601851 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.660 local terms energy: -169.203684 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.768 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: 149 Temperature: 1.150000 Total energy: -500.262147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.262147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.609698 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -139.607 Base-Backbone interact. energy: -1.558 local terms energy: -169.023807 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -515.873763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800889 (E_RNA) where: Base-Base interactions energy: -342.212 where: short stacking energy: -144.760 Base-Backbone interact. energy: 0.432 local terms energy: -175.020737 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -465.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.302648 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -133.502 Base-Backbone interact. energy: 1.560 local terms energy: -150.789170 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -441.025477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.025477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.797412 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.405 local terms energy: -163.113326 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -35.136 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: 149 Temperature: 1.350000 Total energy: -398.123519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.123519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.453092 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -106.606 Base-Backbone interact. energy: -0.144 local terms energy: -137.230533 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -27.685 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -636.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.509785 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.905 local terms energy: -195.940616 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.207783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352569 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -180.221 Base-Backbone interact. energy: -0.373 local terms energy: -190.128161 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -51.690 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: 150 Temperature: 1.000000 Total energy: -581.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495833 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.090 local terms energy: -185.280100 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -561.521216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082274 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.177 local terms energy: -184.273351 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -53.002 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -527.323951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130109 (E_RNA) where: Base-Base interactions energy: -342.912 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.590 local terms energy: -184.628837 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -49.425 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -540.032659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731358 (E_RNA) where: Base-Base interactions energy: -364.888 where: short stacking energy: -153.035 Base-Backbone interact. energy: 0.062 local terms energy: -175.904783 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -505.931792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.061317 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -144.246 Base-Backbone interact. energy: 1.610 local terms energy: -165.374487 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -467.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681156 (E_RNA) where: Base-Base interactions energy: -308.976 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.364 local terms energy: -159.340716 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.372 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -425.114227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.114227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.594946 (E_RNA) where: Base-Base interactions energy: -284.913 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.128 local terms energy: -140.554172 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -414.830512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.884295 (E_RNA) where: Base-Base interactions energy: -287.621 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.965 local terms energy: -126.298589 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -27.852 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -644.872763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.872763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.654548 (E_RNA) where: Base-Base interactions energy: -453.847 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.682 local terms energy: -191.125228 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -58.941 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -583.079557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557867 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -177.027 Base-Backbone interact. energy: -1.263 local terms energy: -188.605789 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.892 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -592.499162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412383 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -177.663 Base-Backbone interact. energy: -0.075 local terms energy: -184.565593 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -559.774249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291450 (E_RNA) where: Base-Base interactions energy: -378.263 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.112 local terms energy: -181.916557 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -534.892009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480065 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.091 local terms energy: -169.023638 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -559.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255493 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.744 local terms energy: -183.238972 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.274076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.009095 (E_RNA) where: Base-Base interactions energy: -319.610 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.632 local terms energy: -169.766246 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -41.957 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -478.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401014 (E_RNA) where: Base-Base interactions energy: -325.475 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.351 local terms energy: -154.574269 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -453.748865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.748865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.996082 (E_RNA) where: Base-Base interactions energy: -295.456 where: short stacking energy: -129.024 Base-Backbone interact. energy: 0.320 local terms energy: -158.860191 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -37.427 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -392.682818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525795 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.763 local terms energy: -139.232536 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -631.205057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.882270 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -180.149 Base-Backbone interact. energy: -1.053 local terms energy: -194.014999 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -55.947 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -571.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635311 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -166.047 Base-Backbone interact. energy: -1.207 local terms energy: -190.935615 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.195195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101754 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.363 local terms energy: -194.646537 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -573.256079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.527566 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -173.828 Base-Backbone interact. energy: 0.732 local terms energy: -192.394528 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -539.717120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426206 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.067 local terms energy: -181.952592 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.610 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -541.330218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481431 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -155.771 Base-Backbone interact. energy: 1.862 local terms energy: -184.285410 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -47.662 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -488.701135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.701135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617800 (E_RNA) where: Base-Base interactions energy: -339.535 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.115 local terms energy: -149.967678 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.005 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -481.726634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.456737 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -134.069 Base-Backbone interact. energy: 2.186 local terms energy: -156.862309 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -437.684183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.684183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.952146 (E_RNA) where: Base-Base interactions energy: -290.715 where: short stacking energy: -117.914 Base-Backbone interact. energy: -1.014 local terms energy: -146.222355 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -34.239 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -466.900168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.855496 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.068 local terms energy: -162.149771 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -638.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.324458 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -175.228 Base-Backbone interact. energy: 0.669 local terms energy: -197.770779 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -589.988945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027622 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.757 local terms energy: -184.729358 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.787933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342367 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -165.584 Base-Backbone interact. energy: 0.532 local terms energy: -187.532053 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -563.029758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792703 (E_RNA) where: Base-Base interactions energy: -371.640 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.037 local terms energy: -192.116483 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -548.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145794 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.469 local terms energy: -175.729994 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -545.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.093025 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.244 local terms energy: -175.304854 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -506.573502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205137 (E_RNA) where: Base-Base interactions energy: -352.731 where: short stacking energy: -148.269 Base-Backbone interact. energy: 1.592 local terms energy: -156.066266 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.454 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: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -457.057716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575681 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.364 local terms energy: -162.866156 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -38.833 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -435.763019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879379 (E_RNA) where: Base-Base interactions energy: -289.737 where: short stacking energy: -112.846 Base-Backbone interact. energy: 0.623 local terms energy: -146.764577 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -26.893 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: 153 Temperature: 1.350000 Total energy: -461.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.133360 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.670 local terms energy: -157.565960 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -639.800538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.800538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.296007 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.620 local terms energy: -192.417087 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -601.015137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.015137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769288 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -183.807 Base-Backbone interact. energy: -0.606 local terms energy: -192.382752 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -571.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028500 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.704 local terms energy: -190.053333 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -568.176351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804278 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -163.516 Base-Backbone interact. energy: 4.268 local terms energy: -190.470674 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -540.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579337 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.088 local terms energy: -173.503783 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -38.508 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -553.190459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063694 (E_RNA) where: Base-Base interactions energy: -371.559 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.285 local terms energy: -182.219557 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -475.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.922810 (E_RNA) where: Base-Base interactions energy: -325.876 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.228 local terms energy: -149.818689 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -37.294 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -478.393840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.393840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.060962 (E_RNA) where: Base-Base interactions energy: -327.714 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.115 local terms energy: -151.231820 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -39.383 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -474.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100625 (E_RNA) where: Base-Base interactions energy: -319.964 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.818 local terms energy: -154.318316 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -34.123 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -422.888719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.888719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.065222 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.121 local terms energy: -152.062404 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -652.048950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.988387 (E_RNA) where: Base-Base interactions energy: -453.567 where: short stacking energy: -187.826 Base-Backbone interact. energy: -0.398 local terms energy: -199.023097 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -58.046 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.556203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563044 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.249 local terms energy: -189.376378 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -571.238721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362444 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.347 local terms energy: -187.191805 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -560.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237094 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -159.883 Base-Backbone interact. energy: 0.376 local terms energy: -178.271019 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -534.906441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619659 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.115 local terms energy: -167.519477 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.123 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -524.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.383303 (E_RNA) where: Base-Base interactions energy: -348.271 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.043 local terms energy: -177.069646 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -489.165559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161606 (E_RNA) where: Base-Base interactions energy: -330.720 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.479 local terms energy: -158.962131 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -502.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.176097 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.732 local terms energy: -152.121193 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -34.824 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -475.741413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.741413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.860272 (E_RNA) where: Base-Base interactions energy: -336.839 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.116 local terms energy: -139.905571 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -423.330350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.330350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.836128 (E_RNA) where: Base-Base interactions energy: -270.279 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.126 local terms energy: -153.430736 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -642.144461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.425474 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -165.078 Base-Backbone interact. energy: -1.274 local terms energy: -205.630105 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -52.698 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -605.773293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014705 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.787 local terms energy: -186.285367 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -573.958857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326677 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -167.436 Base-Backbone interact. energy: 2.074 local terms energy: -189.023039 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -581.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708166 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -183.406 Base-Backbone interact. energy: -2.082 local terms energy: -180.296996 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -556.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998468 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -163.014 Base-Backbone interact. energy: -1.497 local terms energy: -177.132162 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -53.668 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -523.386460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.386460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346831 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -151.803 Base-Backbone interact. energy: 0.035 local terms energy: -173.294173 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.355 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -523.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.723123 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.128 local terms energy: -165.247370 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -466.875369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.953260 (E_RNA) where: Base-Base interactions energy: -306.347 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.244 local terms energy: -162.361655 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -439.445405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.332288 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.982 local terms energy: -143.046431 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -456.534269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.534269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817043 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.300 local terms energy: -153.296335 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -39.137 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -636.410707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.410707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.788768 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -180.761 Base-Backbone interact. energy: -1.409 local terms energy: -189.776027 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -616.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.615746 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -183.205 Base-Backbone interact. energy: 1.422 local terms energy: -201.471316 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -567.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080766 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.236 local terms energy: -172.706654 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -545.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355273 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.673 local terms energy: -177.084963 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -45.970 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -561.410952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533482 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.076 local terms energy: -184.381328 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -538.369334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910514 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.119 local terms energy: -168.530797 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.031 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -519.085136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794863 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -159.823 Base-Backbone interact. energy: -1.725 local terms energy: -166.790631 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -481.795195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158115 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.839 local terms energy: -163.089096 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -35.594 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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -471.344444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.344444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.787148 (E_RNA) where: Base-Base interactions energy: -304.342 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.171 local terms energy: -167.274607 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -37.094 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -439.606308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.876741 (E_RNA) where: Base-Base interactions energy: -302.519 where: short stacking energy: -132.527 Base-Backbone interact. energy: 0.649 local terms energy: -138.006351 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -36.374 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: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -627.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.298424 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -173.545 Base-Backbone interact. energy: -1.839 local terms energy: -189.634211 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -610.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.156528 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -167.983 Base-Backbone interact. energy: -1.058 local terms energy: -197.923955 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -576.381313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.855344 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.732 local terms energy: -195.632695 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -54.339 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -560.794584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672898 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.473 local terms energy: -180.854808 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -549.065066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.947227 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.009 local terms energy: -191.036654 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -525.785515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379867 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -151.998 Base-Backbone interact. energy: 0.137 local terms energy: -160.230773 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -501.537824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.916371 (E_RNA) where: Base-Base interactions energy: -339.733 where: short stacking energy: -147.280 Base-Backbone interact. energy: -1.413 local terms energy: -160.770766 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -43.900 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -475.621300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.621300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.039622 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.575 local terms energy: -151.945382 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -448.941622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.755773 (E_RNA) where: Base-Base interactions energy: -298.477 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.385 local terms energy: -150.894438 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -448.172335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.172335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.573445 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.354 local terms energy: -134.405498 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -636.212373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.212373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.096044 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.878 local terms energy: -195.883471 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084472 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.853 local terms energy: -194.489125 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -55.151 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -570.902831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201785 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.390 local terms energy: -185.735793 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -571.421476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372192 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.304 local terms energy: -180.067938 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -549.344316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129393 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.157 local terms energy: -180.248090 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -46.375 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -522.981998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196071 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.313 local terms energy: -159.292995 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -501.804961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064452 (E_RNA) where: Base-Base interactions energy: -341.243 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.118 local terms energy: -160.703652 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -480.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.036616 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.075 local terms energy: -150.735335 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -40.795 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -441.267339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.447080 (E_RNA) where: Base-Base interactions energy: -291.661 where: short stacking energy: -111.623 Base-Backbone interact. energy: -0.211 local terms energy: -150.574675 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -439.281411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.652623 (E_RNA) where: Base-Base interactions energy: -292.608 where: short stacking energy: -127.420 Base-Backbone interact. energy: 0.266 local terms energy: -148.310806 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -623.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.740415 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.215 local terms energy: -196.202946 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -631.030198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.221622 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -181.545 Base-Backbone interact. energy: -1.259 local terms energy: -202.578236 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -58.186 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -574.265697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439117 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.367 local terms energy: -178.625835 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.193 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -561.750073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533441 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -152.876 Base-Backbone interact. energy: -1.960 local terms energy: -183.958380 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -55.374 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -533.559926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368166 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.434 local terms energy: -158.144524 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -540.294516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890018 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.476 local terms energy: -164.294003 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.074 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -514.477860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.568629 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.413 local terms energy: -150.639551 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -430.938070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.424753 (E_RNA) where: Base-Base interactions energy: -277.692 where: short stacking energy: -118.021 Base-Backbone interact. energy: -1.165 local terms energy: -152.568063 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -29.365 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -439.145111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.145018 (E_RNA) where: Base-Base interactions energy: -310.270 where: short stacking energy: -129.255 Base-Backbone interact. energy: 0.662 local terms energy: -130.537129 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -424.279965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.279965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761833 (E_RNA) where: Base-Base interactions energy: -287.817 where: short stacking energy: -116.535 Base-Backbone interact. energy: 1.965 local terms energy: -138.910470 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.083 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062025 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -185.454 Base-Backbone interact. energy: -0.570 local terms energy: -196.701183 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.953 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -596.943175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502486 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -181.831 Base-Backbone interact. energy: -0.859 local terms energy: -193.668638 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -620.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.521137 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.463 local terms energy: -198.152987 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -562.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249749 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.133 local terms energy: -178.720823 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.912 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -556.429119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847905 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.119 local terms energy: -173.564006 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -54.424 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -527.820016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.885465 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -147.865 Base-Backbone interact. energy: -1.374 local terms energy: -163.286150 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -486.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971553 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.347 local terms energy: -165.415611 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -514.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436820 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.126 local terms energy: -181.893849 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -52.808 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -438.536369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.536369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835785 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.670 local terms energy: -140.903304 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -29.681 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -417.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.034213 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.382 local terms energy: -150.866304 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -598.632841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005078 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.769 local terms energy: -183.064081 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.517 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -621.377755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.377755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.933335 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.540 local terms energy: -179.932717 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -629.216951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.216951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.944442 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.525 local terms energy: -184.819467 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -552.355009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039319 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.155 local terms energy: -178.707624 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -546.298715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499218 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.153 local terms energy: -171.581577 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -506.131317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551684 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.551 local terms energy: -160.976393 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -42.582 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -507.385591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096828 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.148 local terms energy: -164.979161 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -494.880869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285762 (E_RNA) where: Base-Base interactions energy: -338.865 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.310 local terms energy: -156.110742 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -36.757 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -446.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.053452 (E_RNA) where: Base-Base interactions energy: -300.147 where: short stacking energy: -117.641 Base-Backbone interact. energy: -0.865 local terms energy: -147.041051 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -431.151054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.151054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.808927 (E_RNA) where: Base-Base interactions energy: -296.275 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.109 local terms energy: -135.424277 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -33.105 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -591.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947502 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -181.888 Base-Backbone interact. energy: -1.551 local terms energy: -187.899714 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -628.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.237762 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -172.232 Base-Backbone interact. energy: 1.475 local terms energy: -187.025269 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -608.700647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.229232 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -172.931 Base-Backbone interact. energy: -1.083 local terms energy: -177.998032 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.911 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.743767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103803 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.783 local terms energy: -174.386099 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -551.296874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.296874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930861 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -161.158 Base-Backbone interact. energy: -1.205 local terms energy: -178.253317 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -55.505 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -523.936240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651893 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.058 local terms energy: -169.027598 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.811 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -525.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928262 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.558 local terms energy: -163.136336 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.693 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -445.199213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.973444 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.348 local terms energy: -156.877028 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -30.485 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -463.600987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020704 (E_RNA) where: Base-Base interactions energy: -298.000 where: short stacking energy: -130.711 Base-Backbone interact. energy: 0.334 local terms energy: -166.355139 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -42.230 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -432.831185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.162084 (E_RNA) where: Base-Base interactions energy: -280.778 where: short stacking energy: -114.818 Base-Backbone interact. energy: -1.372 local terms energy: -151.012331 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -32.256 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -630.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091241 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.414 local terms energy: -194.263245 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.235933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878706 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -179.721 Base-Backbone interact. energy: -0.081 local terms energy: -184.485437 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -55.784 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -586.858897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252299 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -177.347 Base-Backbone interact. energy: 0.372 local terms energy: -182.181114 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 1.393 (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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -543.228625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149897 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.272 local terms energy: -167.352610 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -552.868276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700780 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.436 local terms energy: -171.464041 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -535.510105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.891254 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -157.236 Base-Backbone interact. energy: -1.038 local terms energy: -159.107929 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.568937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.505912 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -156.109 Base-Backbone interact. energy: -1.065 local terms energy: -159.458415 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -441.087859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.087859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372291 (E_RNA) where: Base-Base interactions energy: -282.126 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.170 local terms energy: -159.075909 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -30.718 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -438.310078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.005088 (E_RNA) where: Base-Base interactions energy: -296.325 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.514 local terms energy: -142.166152 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -437.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.800917 (E_RNA) where: Base-Base interactions energy: -294.561 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.050 local terms energy: -143.189924 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -638.752331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.752331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.555006 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -173.547 Base-Backbone interact. energy: 0.354 local terms energy: -193.492663 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -55.729 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.450437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700122 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.275 local terms energy: -183.383727 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -592.259988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735188 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.394 local terms energy: -193.879133 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -565.751162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.751162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530315 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.176 local terms energy: -188.238250 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -544.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352569 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.142 local terms energy: -166.037879 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -534.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102304 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -153.975 Base-Backbone interact. energy: 1.289 local terms energy: -181.649686 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.429154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567297 (E_RNA) where: Base-Base interactions energy: -351.163 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.453 local terms energy: -182.951763 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -468.723338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.413808 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -127.062 Base-Backbone interact. energy: 0.608 local terms energy: -157.763827 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -450.688033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.688033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.948630 (E_RNA) where: Base-Base interactions energy: -303.942 where: short stacking energy: -122.920 Base-Backbone interact. energy: 0.410 local terms energy: -147.416430 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -427.439230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.819404 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.278 local terms energy: -136.109324 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -27.365 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -640.216226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.216226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173553 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -167.480 Base-Backbone interact. energy: 0.861 local terms energy: -198.173005 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -590.362838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160816 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -171.575 Base-Backbone interact. energy: 0.529 local terms energy: -191.268192 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -54.679 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -595.287964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.287964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518175 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -170.362 Base-Backbone interact. energy: -1.755 local terms energy: -191.855039 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -538.672634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036074 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.441 local terms energy: -177.124024 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -563.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947067 (E_RNA) where: Base-Base interactions energy: -386.745 where: short stacking energy: -171.079 Base-Backbone interact. energy: 1.364 local terms energy: -178.566587 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -527.082316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.494434 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.237 local terms energy: -170.407260 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -507.097440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.097440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452694 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -143.506 Base-Backbone interact. energy: -1.209 local terms energy: -169.346159 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -459.172726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.172726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686856 (E_RNA) where: Base-Base interactions energy: -319.024 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.127 local terms energy: -140.789368 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -43.752 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -424.886064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.886064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.317604 (E_RNA) where: Base-Base interactions energy: -287.645 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.324 local terms energy: -137.348884 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -32.791 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -426.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.221594 (E_RNA) where: Base-Base interactions energy: -278.364 where: short stacking energy: -119.705 Base-Backbone interact. energy: -1.445 local terms energy: -147.413327 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -641.252620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.252620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.871887 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.744 local terms energy: -198.192208 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -584.987860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505265 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.096 local terms energy: -181.126188 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.900 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -595.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149100 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -177.229 Base-Backbone interact. energy: -1.159 local terms energy: -204.199664 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -57.527 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -568.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798160 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.363 local terms energy: -179.565551 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.696 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -539.446194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826913 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.183 local terms energy: -178.063008 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -528.210487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442688 (E_RNA) where: Base-Base interactions energy: -348.561 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.587 local terms energy: -179.294341 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -508.667411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.667411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.197323 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.042 local terms energy: -159.126445 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -44.657 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -474.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.354296 (E_RNA) where: Base-Base interactions energy: -319.702 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.533 local terms energy: -155.118638 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -27.002 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -422.574524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.574524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.509147 (E_RNA) where: Base-Base interactions energy: -285.523 where: short stacking energy: -121.202 Base-Backbone interact. energy: -1.088 local terms energy: -136.898524 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -27.475 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -420.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.028272 (E_RNA) where: Base-Base interactions energy: -283.183 where: short stacking energy: -126.226 Base-Backbone interact. energy: -1.036 local terms energy: -136.809339 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -27.118 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -635.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.125852 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.724 local terms energy: -204.946764 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -581.733937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608711 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.762 local terms energy: -191.954451 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -581.260855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051961 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.077 local terms energy: -192.175511 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -52.191 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -550.194709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987603 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.263 local terms energy: -182.469371 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -547.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805412 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -154.824 Base-Backbone interact. energy: 0.050 local terms energy: -169.965210 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -47.564 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -531.825496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027778 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.295 local terms energy: -176.035796 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -467.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.502874 (E_RNA) where: Base-Base interactions energy: -295.355 where: short stacking energy: -125.919 Base-Backbone interact. energy: 0.161 local terms energy: -173.309464 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -36.149 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -498.892022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727799 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.192 local terms energy: -162.307218 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -440.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.745247 (E_RNA) where: Base-Base interactions energy: -295.460 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.333 local terms energy: -144.952167 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -401.595570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.595570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.369445 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -110.758 Base-Backbone interact. energy: 0.766 local terms energy: -147.788009 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -32.460 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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -636.121898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.121898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.915602 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.735 local terms energy: -184.224113 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -587.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760802 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.544 local terms energy: -192.221853 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.213 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -571.626225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842198 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -175.017 Base-Backbone interact. energy: 1.461 local terms energy: -177.723578 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -573.748819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864770 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.098 local terms energy: -182.949120 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -540.158809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715895 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.331 local terms energy: -168.230482 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.256 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.973822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.746947 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.110 local terms energy: -165.824154 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -42.961 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -486.210867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263259 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.108 local terms energy: -168.372301 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -470.084637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.084637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111771 (E_RNA) where: Base-Base interactions energy: -325.406 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.396 local terms energy: -145.310492 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -476.180830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.180830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262966 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.198 local terms energy: -157.549623 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -412.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.074620 (E_RNA) where: Base-Base interactions energy: -277.652 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.742 local terms energy: -135.681319 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -647.391526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.391526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.896157 (E_RNA) where: Base-Base interactions energy: -466.783 where: short stacking energy: -186.609 Base-Backbone interact. energy: 1.299 local terms energy: -183.412098 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.601835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874502 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.473 local terms energy: -187.433315 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -55.275 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -569.800708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298578 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.682 local terms energy: -181.276458 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -47.530 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -560.737656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981938 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -172.361 Base-Backbone interact. energy: 0.193 local terms energy: -186.971822 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -55.933 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -545.065336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334600 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.432 local terms energy: -164.105959 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.756 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -532.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131696 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.128 local terms energy: -176.024987 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.031 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -513.571382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.571382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788870 (E_RNA) where: Base-Base interactions energy: -334.548 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.429 local terms energy: -178.812090 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.037 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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -480.507805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.507805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.676125 (E_RNA) where: Base-Base interactions energy: -320.789 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.881 local terms energy: -160.005987 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -397.153438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.032005 (E_RNA) where: Base-Base interactions energy: -264.162 where: short stacking energy: -100.603 Base-Backbone interact. energy: 2.711 local terms energy: -136.580925 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -418.269810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.269810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.084476 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -118.690 Base-Backbone interact. energy: -1.547 local terms energy: -132.479908 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -633.706677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.706677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.052719 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -167.094 Base-Backbone interact. energy: -1.595 local terms energy: -187.252143 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -50.204 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -595.730084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528389 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.149 local terms energy: -177.329373 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.170 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -573.852971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534954 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.908 local terms energy: -197.225467 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.682 (S_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: 171 Temperature: 1.050000 Total energy: -560.360916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526495 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.285 local terms energy: -179.791236 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -554.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627260 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.372 local terms energy: -174.352998 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -505.957530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414274 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.990 local terms energy: -180.450103 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -517.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205011 (E_RNA) where: Base-Base interactions energy: -344.617 where: short stacking energy: -148.070 Base-Backbone interact. energy: 0.060 local terms energy: -174.648110 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -442.028661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560262 (E_RNA) where: Base-Base interactions energy: -294.102 where: short stacking energy: -118.869 Base-Backbone interact. energy: -1.221 local terms energy: -147.237554 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -446.715817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001836 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.530 local terms energy: -153.264211 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.137 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -419.115877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.115877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.569300 (E_RNA) where: Base-Base interactions energy: -292.141 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.338 local terms energy: -127.089863 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -29.362 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -638.549461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.868049 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -181.160 Base-Backbone interact. energy: -0.467 local terms energy: -183.967347 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -592.378007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991276 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.072 local terms energy: -191.176430 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -53.505 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -572.893179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064740 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.482 local terms energy: -185.558260 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -555.998292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087072 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.360 local terms energy: -181.475185 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -532.377514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.377514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041643 (E_RNA) where: Base-Base interactions energy: -358.758 where: short stacking energy: -158.090 Base-Backbone interact. energy: 0.578 local terms energy: -174.861211 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -47.173 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: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -483.453487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284338 (E_RNA) where: Base-Base interactions energy: -330.116 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.141 local terms energy: -154.027455 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -37.495 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -525.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364638 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -152.446 Base-Backbone interact. energy: 0.793 local terms energy: -171.279335 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.119 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -452.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.216878 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.924 local terms energy: -139.519953 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -443.926282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866759 (E_RNA) where: Base-Base interactions energy: -296.119 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.609 local terms energy: -148.138683 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -412.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.722313 (E_RNA) where: Base-Base interactions energy: -281.411 where: short stacking energy: -114.181 Base-Backbone interact. energy: 0.354 local terms energy: -132.666039 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -28.272 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -635.577376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.577376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.410812 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.549 local terms energy: -184.867885 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.619 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.813471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576610 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -182.587 Base-Backbone interact. energy: -0.147 local terms energy: -176.056526 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.541 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -573.658541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529781 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.067 local terms energy: -194.362145 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -570.172762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255711 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.149 local terms energy: -179.588102 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -547.127435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697502 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.317 local terms energy: -169.764147 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -534.497677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.497677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074037 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.116 local terms energy: -172.126247 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -490.126951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.126951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461552 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.132 local terms energy: -165.527168 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -490.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107179 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.679 local terms energy: -169.000867 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -430.247491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131695 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.090 local terms energy: -148.447090 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -428.276577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.827053 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.715 local terms energy: -137.453256 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -31.112 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -638.117696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.117696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.716286 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -171.745 Base-Backbone interact. energy: 0.447 local terms energy: -190.900177 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -56.208 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: 174 Temperature: 0.950000 Total energy: -587.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495228 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.459 local terms energy: -192.895007 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -575.291744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068526 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.297 local terms energy: -183.463275 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -53.784 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -550.771505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376558 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.011 local terms energy: -176.794717 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -521.443312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.443312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547749 (E_RNA) where: Base-Base interactions energy: -338.894 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.183 local terms energy: -182.471376 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -539.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233524 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.139 local terms energy: -182.278405 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -509.910829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.910829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381059 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.028 local terms energy: -170.327005 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.075 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -492.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.194763 (E_RNA) where: Base-Base interactions energy: -331.352 where: short stacking energy: -126.769 Base-Backbone interact. energy: 0.311 local terms energy: -162.153805 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -441.777469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.282104 (E_RNA) where: Base-Base interactions energy: -298.131 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.724 local terms energy: -144.426812 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -381.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357006 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.045 local terms energy: -127.049791 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -633.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.546993 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.898 local terms energy: -195.416160 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -600.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330896 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.662 local terms energy: -188.444462 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671995 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -166.873 Base-Backbone interact. energy: -1.604 local terms energy: -176.407851 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -551.454171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278117 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.203 local terms energy: -179.736367 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -509.787948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.785755 (E_RNA) where: Base-Base interactions energy: -330.548 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.030 local terms energy: -180.207411 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -42.546 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -526.709650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.318207 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -149.713 Base-Backbone interact. energy: 0.502 local terms energy: -172.049036 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -55.039 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -522.349617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.167859 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.107 local terms energy: -163.371225 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -457.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.523425 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.079 local terms energy: -148.201221 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -24.217 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -436.580750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.286790 (E_RNA) where: Base-Base interactions energy: -291.482 where: short stacking energy: -125.892 Base-Backbone interact. energy: 0.285 local terms energy: -146.090119 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.688 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -405.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.816003 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -120.372 Base-Backbone interact. energy: -1.115 local terms energy: -134.099300 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -34.416 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -644.866748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.866748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.475624 (E_RNA) where: Base-Base interactions energy: -445.899 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.646 local terms energy: -198.930387 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -57.412 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: 176 Temperature: 0.950000 Total energy: -583.010321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738138 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.693 local terms energy: -183.360257 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -55.438 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -554.232829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177874 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -161.872 Base-Backbone interact. energy: -1.612 local terms energy: -169.013364 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.216 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -552.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252834 (E_RNA) where: Base-Base interactions energy: -389.620 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.129 local terms energy: -163.504074 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -554.837303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919891 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.238 local terms energy: -186.588287 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -518.927414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226141 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -148.062 Base-Backbone interact. energy: 1.284 local terms energy: -157.376880 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.081 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -517.792409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962577 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.049 local terms energy: -170.736132 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -441.182159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.182159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.100740 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -128.543 Base-Backbone interact. energy: 1.703 local terms energy: -156.222709 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -35.748 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -464.876513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.876513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.829294 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.924 local terms energy: -144.892418 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -412.031539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.084307 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -99.450 Base-Backbone interact. energy: 0.521 local terms energy: -138.026315 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -641.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.689375 (E_RNA) where: Base-Base interactions energy: -451.749 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.385 local terms energy: -189.555168 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -50.398 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -593.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925966 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -162.152 Base-Backbone interact. energy: 0.052 local terms energy: -188.632821 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -53.636 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -563.713811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834002 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -142.244 Base-Backbone interact. energy: -1.693 local terms energy: -173.768044 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -558.386705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444468 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.380 local terms energy: -176.564672 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -46.933 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -511.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978707 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.443 local terms energy: -161.642985 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -532.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.722095 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.255 local terms energy: -170.057211 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -46.923 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -492.938450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829359 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.466 local terms energy: -158.849554 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -469.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933314 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -136.814 Base-Backbone interact. energy: 1.436 local terms energy: -145.132878 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -37.406 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -469.227502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.227502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765909 (E_RNA) where: Base-Base interactions energy: -319.142 where: short stacking energy: -146.158 Base-Backbone interact. energy: 1.070 local terms energy: -152.693815 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -395.083590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838359 (E_RNA) where: Base-Base interactions energy: -264.695 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.278 local terms energy: -130.865610 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -642.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.713304 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.647 local terms energy: -193.415525 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.372677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731668 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.889 local terms energy: -179.040249 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.912 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: 178 Temperature: 1.000000 Total energy: -563.559632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909848 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -158.552 Base-Backbone interact. energy: 2.274 local terms energy: -189.202682 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -541.301164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.301164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832251 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.120 local terms energy: -166.945631 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.554 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -541.378631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650772 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.798 local terms energy: -191.758017 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -518.050370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.898050 (E_RNA) where: Base-Base interactions energy: -358.939 where: short stacking energy: -148.760 Base-Backbone interact. energy: 0.447 local terms energy: -160.406206 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -473.862571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.717992 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -141.324 Base-Backbone interact. energy: 0.041 local terms energy: -156.168451 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -488.493943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.493943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920713 (E_RNA) where: Base-Base interactions energy: -346.368 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.597 local terms energy: -141.955515 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -36.662 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -459.705868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.705868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654879 (E_RNA) where: Base-Base interactions energy: -287.071 where: short stacking energy: -136.949 Base-Backbone interact. energy: -1.044 local terms energy: -172.539615 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -392.617275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924554 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -107.945 Base-Backbone interact. energy: -1.091 local terms energy: -126.799513 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -20.974 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -640.232489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.232489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.865362 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -178.883 Base-Backbone interact. energy: -0.631 local terms energy: -197.678174 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -579.373300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974548 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -176.995 Base-Backbone interact. energy: 1.898 local terms energy: -188.165332 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -53.859 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -584.041126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715929 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.351 local terms energy: -187.080202 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -53.257 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -566.182384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557798 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.569 local terms energy: -179.457697 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -548.566589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716022 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -157.381 Base-Backbone interact. energy: -1.490 local terms energy: -178.770522 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -530.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074761 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.120 local terms energy: -173.048273 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -53.496 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -443.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972374 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.262 local terms energy: -159.000816 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -457.637186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833078 (E_RNA) where: Base-Base interactions energy: -304.132 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.366 local terms energy: -153.335008 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -38.075 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -470.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599507 (E_RNA) where: Base-Base interactions energy: -317.805 where: short stacking energy: -135.741 Base-Backbone interact. energy: 0.924 local terms energy: -154.719037 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 1.246 (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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -389.832543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102668 (E_RNA) where: Base-Base interactions energy: -251.429 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.818 local terms energy: -137.856268 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -25.425 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -639.536092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.536092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.188539 (E_RNA) where: Base-Base interactions energy: -456.545 where: short stacking energy: -176.802 Base-Backbone interact. energy: 1.451 local terms energy: -185.094983 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.185 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -590.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694070 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -172.805 Base-Backbone interact. energy: 0.007 local terms energy: -188.726005 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -576.673741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706219 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -165.797 Base-Backbone interact. energy: 0.321 local terms energy: -178.934240 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -565.016395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827730 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -163.957 Base-Backbone interact. energy: 2.875 local terms energy: -194.571267 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -544.309382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627435 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.927 local terms energy: -186.300642 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.159 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -538.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728501 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.798 local terms energy: -172.210225 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -480.881436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.137023 (E_RNA) where: Base-Base interactions energy: -314.748 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.537 local terms energy: -165.852462 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -35.987 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -453.096764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.096764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.751394 (E_RNA) where: Base-Base interactions energy: -304.091 where: short stacking energy: -120.173 Base-Backbone interact. energy: -1.644 local terms energy: -148.015828 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -32.453 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -400.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915551 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -107.786 Base-Backbone interact. energy: 1.143 local terms energy: -134.414725 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -25.541 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -424.414613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.414613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.566065 (E_RNA) where: Base-Base interactions energy: -279.366 where: short stacking energy: -108.016 Base-Backbone interact. energy: -1.172 local terms energy: -144.027542 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -29.289 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -619.525514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129612 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.533 local terms energy: -188.416751 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -583.630979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307016 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.690 local terms energy: -189.203030 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -49.099 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -549.730184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786711 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -152.948 Base-Backbone interact. energy: -1.694 local terms energy: -175.915491 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -562.763476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462967 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.255 local terms energy: -175.862452 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.284 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -538.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154831 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -167.874 Base-Backbone interact. energy: 1.198 local terms energy: -172.646322 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -529.192307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582490 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.079 local terms energy: -173.800308 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -504.944856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.944856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470420 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.550 local terms energy: -165.487450 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -44.841 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -416.793866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.793866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.642602 (E_RNA) where: Base-Base interactions energy: -276.438 where: short stacking energy: -110.856 Base-Backbone interact. energy: -1.156 local terms energy: -140.049141 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -460.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.028850 (E_RNA) where: Base-Base interactions energy: -311.804 where: short stacking energy: -127.894 Base-Backbone interact. energy: -1.058 local terms energy: -149.166169 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -405.313826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.353302 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.610 local terms energy: -138.918916 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -643.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.295348 (E_RNA) where: Base-Base interactions energy: -451.170 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.540 local terms energy: -192.585108 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -584.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800084 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.083 local terms energy: -195.578697 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -568.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003525 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -164.786 Base-Backbone interact. energy: 0.171 local terms energy: -173.398303 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -553.159667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028125 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.795 local terms energy: -160.579076 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -552.901886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475614 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.239 local terms energy: -164.874878 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -45.309 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -544.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216486 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.353 local terms energy: -174.197448 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -47.828 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -513.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849210 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.053 local terms energy: -174.539270 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -436.013019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.013019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.352898 (E_RNA) where: Base-Base interactions energy: -280.899 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.356 local terms energy: -155.098414 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -26.881 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -426.282462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.282462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.660691 (E_RNA) where: Base-Base interactions energy: -287.654 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.195 local terms energy: -138.811335 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -30.245 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -420.761120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.761120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.242604 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -115.539 Base-Backbone interact. energy: -1.335 local terms energy: -142.872964 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -30.735 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -641.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.297926 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.882 local terms energy: -199.661920 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -52.695 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -584.006083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224093 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.043 local terms energy: -186.489535 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -575.867802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184845 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -155.763 Base-Backbone interact. energy: 0.825 local terms energy: -187.828334 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -554.181568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703612 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.368 local terms energy: -173.983075 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -555.183914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978095 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.112 local terms energy: -176.460055 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -497.380141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.380141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420309 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.559 local terms energy: -162.538191 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -490.619643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537765 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.181 local terms energy: -166.075695 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -465.330450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.087186 (E_RNA) where: Base-Base interactions energy: -313.305 where: short stacking energy: -146.398 Base-Backbone interact. energy: 1.079 local terms energy: -153.861190 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -42.309 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -395.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086608 (E_RNA) where: Base-Base interactions energy: -261.746 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.293 local terms energy: -134.047517 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -22.574 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -442.915730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367027 (E_RNA) where: Base-Base interactions energy: -298.157 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.731 local terms energy: -144.478973 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -27.455 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -621.283714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.283714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.991934 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -166.836 Base-Backbone interact. energy: -1.491 local terms energy: -194.265524 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -577.373955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079897 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.353 local terms energy: -187.982631 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.505 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -576.969418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354159 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.182 local terms energy: -191.987141 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -57.568 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -568.926341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779493 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.736 local terms energy: -184.607410 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -554.844702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192634 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.776 local terms energy: -173.392078 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -39.435 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -515.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340290 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.186 local terms energy: -153.058685 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.376 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -487.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645580 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.789 local terms energy: -155.103029 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.049 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -477.934146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.934146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355040 (E_RNA) where: Base-Base interactions energy: -310.205 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.195 local terms energy: -167.955593 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -45.200 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -408.652105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.652105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.131417 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -111.777 Base-Backbone interact. energy: -1.130 local terms energy: -153.418256 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -29.444 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -442.177174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.177174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.255534 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.811 local terms energy: -147.492414 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -624.674897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.674897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.517114 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.586 local terms energy: -192.449922 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -574.184934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773681 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.485 local terms energy: -193.352504 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -576.631902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999531 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.614 local terms energy: -190.106444 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -564.340604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401355 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.295 local terms energy: -183.029644 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -540.874330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575262 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.213 local terms energy: -171.637815 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -513.244987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.244987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309157 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -141.425 Base-Backbone interact. energy: -2.005 local terms energy: -157.728069 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -509.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276915 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.297 local terms energy: -152.777485 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -42.195 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: 185 Temperature: 1.250000 Total energy: -494.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.828082 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.231 local terms energy: -175.889745 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -40.974 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -449.448612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.224095 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.574 local terms energy: -146.049251 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.450 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -457.995667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.995667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527320 (E_RNA) where: Base-Base interactions energy: -310.919 where: short stacking energy: -132.119 Base-Backbone interact. energy: 2.644 local terms energy: -151.252373 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -633.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.697233 (E_RNA) where: Base-Base interactions energy: -446.645 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.497 local terms energy: -186.555978 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -52.521 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -579.304529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857106 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.921 local terms energy: -186.220777 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -55.169 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -575.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737733 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.704 local terms energy: -182.874247 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.323 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815106 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.873 local terms energy: -171.123764 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -557.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503102 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.352 local terms energy: -186.838024 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -52.987 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -540.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827217 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.763 local terms energy: -176.709178 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -53.184 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -494.123556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.964802 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.780 local terms energy: -166.365578 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -38.022 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -456.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094413 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.178 local terms energy: -145.406649 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -454.839654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549762 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.385 local terms energy: -157.227788 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -402.085829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016696 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.481 local terms energy: -138.973581 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -633.869417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.869417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775159 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.706 local terms energy: -184.295619 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.089366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924305 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.100 local terms energy: -183.813406 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -45.230 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -555.614522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806442 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -158.496 Base-Backbone interact. energy: 1.652 local terms energy: -179.057783 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -566.140548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.140548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453190 (E_RNA) where: Base-Base interactions energy: -390.921 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.774 local terms energy: -175.758720 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -534.980566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460740 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -140.873 Base-Backbone interact. energy: -1.359 local terms energy: -180.478978 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -534.648401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.237162 (E_RNA) where: Base-Base interactions energy: -362.137 where: short stacking energy: -147.851 Base-Backbone interact. energy: 0.702 local terms energy: -173.802167 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -53.860 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -501.120366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497150 (E_RNA) where: Base-Base interactions energy: -333.427 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.037 local terms energy: -168.107641 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -489.017143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603391 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.433 local terms energy: -153.812700 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.049395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022386 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.232 local terms energy: -148.840317 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -381.690167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.118496 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -100.465 Base-Backbone interact. energy: 0.436 local terms energy: -117.295780 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -633.602952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.602952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.136988 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.780 local terms energy: -197.736032 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -53.532 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -573.037093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721030 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.550 local terms energy: -188.344479 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -572.278793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282970 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -169.344 Base-Backbone interact. energy: -1.684 local terms energy: -181.502067 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -556.084589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362584 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.586 local terms energy: -170.758731 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -45.297 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -537.108671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463508 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.222 local terms energy: -163.665810 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -42.870 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -524.856403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215804 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.300 local terms energy: -174.129777 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -482.059341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602284 (E_RNA) where: Base-Base interactions energy: -331.718 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.245 local terms energy: -150.638903 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -36.015 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -490.565419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217946 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -134.618 Base-Backbone interact. energy: 0.440 local terms energy: -164.981109 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -474.930411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.930411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.350587 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.570 local terms energy: -151.925661 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -398.592377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.592377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545885 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -105.335 Base-Backbone interact. energy: 0.595 local terms energy: -133.956914 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -643.529162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.529162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.786526 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.866 local terms energy: -208.299808 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -57.519 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -581.695450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540278 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.121 local terms energy: -190.365116 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -558.352870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155808 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.273 local terms energy: -195.097029 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -54.434 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -544.989392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.094536 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.315 local terms energy: -166.448050 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -554.937900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111411 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.320 local terms energy: -182.929928 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -525.723881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.723881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680623 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.595 local terms energy: -167.983025 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -494.525100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917377 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.117 local terms energy: -172.656050 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.076 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -524.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.258348 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -157.631 Base-Backbone interact. energy: 0.908 local terms energy: -163.068994 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.546 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -403.514577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.907850 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -108.831 Base-Backbone interact. energy: -1.325 local terms energy: -133.839412 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -438.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.403825 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -113.807 Base-Backbone interact. energy: 1.453 local terms energy: -150.873291 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -31.763 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -602.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473331 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -170.874 Base-Backbone interact. energy: 3.144 local terms energy: -180.815816 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -53.349 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -647.989202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.989202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.267402 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -174.417 Base-Backbone interact. energy: 0.478 local terms energy: -201.623358 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -59.562 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -551.078024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845119 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -180.122 Base-Backbone interact. energy: -0.538 local terms energy: -174.954923 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -55.986 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.937232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150410 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.458 local terms energy: -184.564357 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -545.145238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032217 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.104 local terms energy: -182.552545 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -530.117203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.117203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.277368 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.530 local terms energy: -171.399149 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -519.966693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847076 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.129 local terms energy: -166.299565 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -467.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468088 (E_RNA) where: Base-Base interactions energy: -309.977 where: short stacking energy: -138.675 Base-Backbone interact. energy: -1.434 local terms energy: -158.056862 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -421.591789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702080 (E_RNA) where: Base-Base interactions energy: -276.449 where: short stacking energy: -108.545 Base-Backbone interact. energy: 0.353 local terms energy: -145.606780 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -32.569 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -423.116077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.116077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.643150 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.195 local terms energy: -151.911167 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.514749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.514749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162703 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -180.175 Base-Backbone interact. energy: 0.254 local terms energy: -207.505824 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -54.808 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: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -629.837259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.837259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.355670 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.356 local terms energy: -189.743093 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -582.158061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401971 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.169 local terms energy: -189.822186 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.210859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352616 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -177.608 Base-Backbone interact. energy: 1.538 local terms energy: -193.354841 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -544.113347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862936 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.454 local terms energy: -171.248519 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.886829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130782 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.309 local terms energy: -172.314886 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -505.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426599 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.396 local terms energy: -159.614736 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -514.180602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.180602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129349 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.438 local terms energy: -152.065197 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -426.145179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.145179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.291414 (E_RNA) where: Base-Base interactions energy: -276.515 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.139 local terms energy: -149.637464 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -419.164861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.164861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.656955 (E_RNA) where: Base-Base interactions energy: -277.440 where: short stacking energy: -116.579 Base-Backbone interact. energy: 1.555 local terms energy: -143.771368 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -34.132 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -636.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.811069 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -162.117 Base-Backbone interact. energy: -1.131 local terms energy: -192.469825 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -581.858423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015255 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.397 local terms energy: -177.916618 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -44.413 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -571.343183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524543 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -170.444 Base-Backbone interact. energy: -1.605 local terms energy: -181.209263 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -551.139732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193178 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.142 local terms energy: -187.748422 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -543.593192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139025 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -152.735 Base-Backbone interact. energy: 0.148 local terms energy: -175.080181 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -47.995 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -525.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699413 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.458 local terms energy: -151.470726 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -499.559415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.606176 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.975 local terms energy: -156.902949 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -45.199 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -467.919367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.919367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.481823 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.096 local terms energy: -149.788518 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -428.772909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.082414 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -111.554 Base-Backbone interact. energy: -1.578 local terms energy: -138.434056 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -23.124 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -406.462800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.462800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.330795 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.832 local terms energy: -140.678050 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -29.657 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -644.075276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.075276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.062195 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.508 local terms energy: -194.602524 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -595.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997425 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.359 local terms energy: -188.563708 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -576.975393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475290 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -149.738 Base-Backbone interact. energy: -1.312 local terms energy: -170.567104 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -569.254040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041530 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.010 local terms energy: -188.590748 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -560.992792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748108 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.171 local terms energy: -177.897775 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266695 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.520 local terms energy: -168.791462 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -45.598 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -505.350993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.350993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.673677 (E_RNA) where: Base-Base interactions energy: -361.167 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.339 local terms energy: -145.167254 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -462.007661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.007661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.376619 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.399 local terms energy: -146.017128 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -437.759076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.185974 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -116.850 Base-Backbone interact. energy: 0.290 local terms energy: -157.094616 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -38.549 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -437.995197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.598680 (E_RNA) where: Base-Base interactions energy: -294.840 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.091 local terms energy: -143.668208 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.654 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -630.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.335067 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.737 local terms energy: -195.601025 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -581.488671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909585 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -174.601 Base-Backbone interact. energy: 1.615 local terms energy: -188.108140 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -55.222 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -579.871749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119445 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -171.023 Base-Backbone interact. energy: 1.833 local terms energy: -203.670842 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -562.168738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774543 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.400 local terms energy: -187.442490 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -44.005 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -541.209367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387719 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.783 local terms energy: -184.763453 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.204 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -520.634344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139313 (E_RNA) where: Base-Base interactions energy: -346.668 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.107 local terms energy: -176.364638 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -481.696034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.696034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.048189 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.746 local terms energy: -169.637830 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -503.132217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971204 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.551 local terms energy: -164.308045 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -426.353107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.353107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.649836 (E_RNA) where: Base-Base interactions energy: -288.624 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.659 local terms energy: -138.366392 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -436.087867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.411882 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.911 local terms energy: -142.276844 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -639.960722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.960722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.834242 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -177.617 Base-Backbone interact. energy: -0.679 local terms energy: -196.779849 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -586.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.878160 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -174.112 Base-Backbone interact. energy: 1.793 local terms energy: -190.971008 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.782105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249030 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.040 local terms energy: -185.865827 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -55.005 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -554.422426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251028 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.343 local terms energy: -174.938816 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.002 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -551.245838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132271 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.182 local terms energy: -176.820024 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.768610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189441 (E_RNA) where: Base-Base interactions energy: -350.230 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.648 local terms energy: -169.311425 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.893 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -516.617082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684642 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.129 local terms energy: -155.979342 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -496.366904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192304 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -129.565 Base-Backbone interact. energy: -1.320 local terms energy: -157.663981 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -452.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.376816 (E_RNA) where: Base-Base interactions energy: -300.383 where: short stacking energy: -117.356 Base-Backbone interact. energy: 0.525 local terms energy: -152.518590 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -31.468 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -462.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.351295 (E_RNA) where: Base-Base interactions energy: -301.268 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.170 local terms energy: -162.913364 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -636.156661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.156661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.912664 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.724 local terms energy: -195.882034 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -54.244 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.461971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845299 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -176.023 Base-Backbone interact. energy: 0.432 local terms energy: -196.544730 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -53.130 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.402246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027508 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.568 local terms energy: -196.151716 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -571.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134371 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -165.619 Base-Backbone interact. energy: 1.385 local terms energy: -194.737409 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -53.932 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -550.743775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241751 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.019 local terms energy: -170.844911 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -492.660792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.433202 (E_RNA) where: Base-Base interactions energy: -332.276 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.409 local terms energy: -161.748201 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -524.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.153143 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.078 local terms energy: -174.588393 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -498.676699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252543 (E_RNA) where: Base-Base interactions energy: -338.214 where: short stacking energy: -138.438 Base-Backbone interact. energy: 1.132 local terms energy: -162.170031 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -43.655 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -493.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369649 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.527 local terms energy: -152.497772 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -38.404 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -407.460175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.460175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968735 (E_RNA) where: Base-Base interactions energy: -282.785 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.677 local terms energy: -124.506585 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -650.357665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.357665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.900811 (E_RNA) where: Base-Base interactions energy: -459.678 where: short stacking energy: -181.395 Base-Backbone interact. energy: -1.101 local terms energy: -190.122551 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -56.259 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -586.425853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821889 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.552 local terms energy: -182.610374 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.966 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -570.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087205 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.289 local terms energy: -184.740795 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -58.807 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.169596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375967 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -178.505 Base-Backbone interact. energy: -0.379 local terms energy: -172.957875 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -558.309133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.309133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662931 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.167 local terms energy: -182.645601 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -513.047490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386733 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.389 local terms energy: -171.754723 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -490.788317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.788317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386491 (E_RNA) where: Base-Base interactions energy: -342.411 where: short stacking energy: -148.376 Base-Backbone interact. energy: 4.238 local terms energy: -153.212838 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -43.230 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -482.161668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.161668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.764017 (E_RNA) where: Base-Base interactions energy: -322.318 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.339 local terms energy: -160.107539 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -34.351 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -501.878215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.668112 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -141.510 Base-Backbone interact. energy: 0.525 local terms energy: -157.330190 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -45.603 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -415.053418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.710584 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.336 local terms energy: -130.040128 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -27.992 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -644.752920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.752920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.657755 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -178.552 Base-Backbone interact. energy: 0.277 local terms energy: -198.027946 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -53.000 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950847 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.533 local terms energy: -182.739372 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -571.055679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297601 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -164.438 Base-Backbone interact. energy: 0.089 local terms energy: -187.530599 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -58.981 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.382743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731277 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.097 local terms energy: -186.824210 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.563 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -560.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507052 (E_RNA) where: Base-Base interactions energy: -371.697 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.108 local terms energy: -188.702426 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -55.899 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -544.977047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720633 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.915 local terms energy: -168.286181 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.978 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -505.015993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.699775 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.288 local terms energy: -167.326954 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -453.469965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274873 (E_RNA) where: Base-Base interactions energy: -303.431 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.229 local terms energy: -150.614843 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -450.992793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116263 (E_RNA) where: Base-Base interactions energy: -288.440 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.231 local terms energy: -162.445134 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -44.294 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: 198 Temperature: 1.350000 Total energy: -387.898877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.769216 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.986 local terms energy: -140.612105 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -23.597 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -644.532280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.532280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.164785 (E_RNA) where: Base-Base interactions energy: -447.692 where: short stacking energy: -179.595 Base-Backbone interact. energy: 0.920 local terms energy: -198.393391 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -598.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652778 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -169.149 Base-Backbone interact. energy: 0.223 local terms energy: -186.044064 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -567.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.645394 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.212 local terms energy: -183.735882 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -570.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639084 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.026 local terms energy: -179.408323 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -540.578544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674108 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -158.274 Base-Backbone interact. energy: 0.497 local terms energy: -174.529257 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -536.032581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720223 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -149.103 Base-Backbone interact. energy: -1.821 local terms energy: -169.864073 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -41.521 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -520.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.127158 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.988 local terms energy: -168.016375 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -453.820120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099712 (E_RNA) where: Base-Base interactions energy: -304.915 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.163 local terms energy: -149.021174 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -36.016 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: 199 Temperature: 1.300000 Total energy: -432.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.747234 (E_RNA) where: Base-Base interactions energy: -298.832 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.875 local terms energy: -133.039481 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.437 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -394.240481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.240481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.546904 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.458 local terms energy: -139.739402 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.041 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -630.258029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.247695 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -163.901 Base-Backbone interact. energy: 0.354 local terms energy: -195.209348 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -606.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599048 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -187.493 Base-Backbone interact. energy: -1.048 local terms energy: -192.193714 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -54.983 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.034569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366982 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -167.601 Base-Backbone interact. energy: -1.112 local terms energy: -183.332527 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -53.266 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -565.333392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433096 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.812 local terms energy: -198.078907 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.095 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -531.362223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225184 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.161 local terms energy: -168.435309 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -544.167273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000955 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.037 local terms energy: -166.824356 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -458.372631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.708236 (E_RNA) where: Base-Base interactions energy: -302.756 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.082 local terms energy: -155.869960 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.535 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -499.050560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.050560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018612 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.662 local terms energy: -150.198275 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -40.460 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -435.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.003627 (E_RNA) where: Base-Base interactions energy: -294.548 where: short stacking energy: -117.526 Base-Backbone interact. energy: -1.404 local terms energy: -141.051947 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -407.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.444473 (E_RNA) where: Base-Base interactions energy: -270.934 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.327 local terms energy: -137.183128 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -27.998 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -632.598045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.598045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.264664 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.777 local terms energy: -183.282859 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.797 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -592.593505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316079 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -184.425 Base-Backbone interact. energy: -0.591 local terms energy: -184.243201 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -51.418 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -581.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970802 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.258 local terms energy: -188.374682 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.758 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -569.620104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146967 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.109 local terms energy: -175.694609 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -53.413 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -540.086623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307452 (E_RNA) where: Base-Base interactions energy: -376.402 where: short stacking energy: -165.874 Base-Backbone interact. energy: -1.260 local terms energy: -163.645933 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -530.585038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.585038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334717 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -152.723 Base-Backbone interact. energy: 0.137 local terms energy: -168.328400 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -495.538008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.968234 (E_RNA) where: Base-Base interactions energy: -321.815 where: short stacking energy: -142.853 Base-Backbone interact. energy: 1.355 local terms energy: -175.507566 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -41.404 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -493.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.054725 (E_RNA) where: Base-Base interactions energy: -341.706 where: short stacking energy: -149.288 Base-Backbone interact. energy: -1.073 local terms energy: -151.276091 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -467.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363146 (E_RNA) where: Base-Base interactions energy: -302.298 where: short stacking energy: -128.336 Base-Backbone interact. energy: -0.411 local terms energy: -165.653691 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -425.823484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.823484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.982483 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.214 local terms energy: -138.303284 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -28.424 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: 202 Temperature: 0.900000 Total energy: -601.850312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513719 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -172.650 Base-Backbone interact. energy: 1.107 local terms energy: -190.291364 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -49.576 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -626.899601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.899601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379638 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -165.624 Base-Backbone interact. energy: -1.075 local terms energy: -190.733472 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -57.590 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.632158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427324 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.133 local terms energy: -173.344278 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -53.297 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -569.269012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800840 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.702 local terms energy: -175.902577 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -521.397250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831278 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.238 local terms energy: -157.624443 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -44.675 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -545.478752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.478752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489575 (E_RNA) where: Base-Base interactions energy: -369.170 where: short stacking energy: -153.588 Base-Backbone interact. energy: 0.152 local terms energy: -177.471490 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.789 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -507.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002583 (E_RNA) where: Base-Base interactions energy: -349.998 where: short stacking energy: -139.888 Base-Backbone interact. energy: 1.075 local terms energy: -159.079426 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -477.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611361 (E_RNA) where: Base-Base interactions energy: -320.123 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.366 local terms energy: -158.122398 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -434.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246032 (E_RNA) where: Base-Base interactions energy: -293.857 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.279 local terms energy: -141.110238 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -458.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.768586 (E_RNA) where: Base-Base interactions energy: -308.406 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.204 local terms energy: -150.158004 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -40.666 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -626.216007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970284 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -177.572 Base-Backbone interact. energy: -1.069 local terms energy: -207.393040 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -628.665856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.665856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.388812 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.108 local terms energy: -186.989648 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -579.480972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401625 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.142 local terms energy: -182.279029 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -565.387127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704861 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -159.146 Base-Backbone interact. energy: -1.000 local terms energy: -190.009349 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -52.122 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -557.735799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883439 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.657 local terms energy: -178.036614 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -529.730794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.730794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147593 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -153.070 Base-Backbone interact. energy: -1.040 local terms energy: -149.431168 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -506.994469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.994469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.374248 (E_RNA) where: Base-Base interactions energy: -350.586 where: short stacking energy: -146.936 Base-Backbone interact. energy: -1.287 local terms energy: -156.500559 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -494.342215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.342215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726909 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -134.729 Base-Backbone interact. energy: 1.348 local terms energy: -173.333415 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -416.864226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.021906 (E_RNA) where: Base-Base interactions energy: -296.006 where: short stacking energy: -120.619 Base-Backbone interact. energy: -0.714 local terms energy: -121.302010 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -398.144594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.144594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.137834 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.921 local terms energy: -130.432250 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -642.155373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.155373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.086961 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -175.831 Base-Backbone interact. energy: -1.073 local terms energy: -190.573497 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -607.095362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.095362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977170 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -189.401 Base-Backbone interact. energy: -0.600 local terms energy: -195.867847 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -581.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880110 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -167.581 Base-Backbone interact. energy: -1.650 local terms energy: -191.000473 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -541.499528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651066 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.007 local terms energy: -172.611476 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -53.228 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -565.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316925 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.159 local terms energy: -191.410965 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -536.883522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.408176 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.072 local terms energy: -159.216555 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -463.252809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.499252 (E_RNA) where: Base-Base interactions energy: -307.007 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.397 local terms energy: -156.096004 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -34.385 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: 204 Temperature: 1.250000 Total energy: -486.102866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.102866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.546834 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -141.442 Base-Backbone interact. energy: 0.254 local terms energy: -162.254289 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -433.329096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.329096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.850790 (E_RNA) where: Base-Base interactions energy: -287.278 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.327 local terms energy: -146.246376 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -30.365 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -419.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.753101 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.273 local terms energy: -138.786586 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -637.753949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.753949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.953072 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -175.255 Base-Backbone interact. energy: 0.841 local terms energy: -201.511906 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -607.854000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100926 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.013 local terms energy: -213.476164 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -580.735581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773893 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.824 local terms energy: -195.529760 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -550.767193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.413602 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.444 local terms energy: -183.193652 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.558 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -543.330400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629752 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.177 local terms energy: -184.451687 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -52.249 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -521.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950418 (E_RNA) where: Base-Base interactions energy: -364.288 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.933 local terms energy: -156.730011 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -485.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.362612 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -128.964 Base-Backbone interact. energy: 0.704 local terms energy: -163.302135 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -493.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880266 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.776 local terms energy: -163.705638 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -34.258 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -464.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.980186 (E_RNA) where: Base-Base interactions energy: -309.696 where: short stacking energy: -122.939 Base-Backbone interact. energy: 1.473 local terms energy: -156.757727 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.024 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -407.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.580431 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.033 local terms energy: -133.301857 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -32.685 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -644.526942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.526942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.833209 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -167.597 Base-Backbone interact. energy: -1.402 local terms energy: -193.872493 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -590.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827592 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -174.177 Base-Backbone interact. energy: 0.640 local terms energy: -190.793129 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -54.124 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -569.810203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520929 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -160.179 Base-Backbone interact. energy: 1.062 local terms energy: -201.754429 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -549.759700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927626 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.279 local terms energy: -185.837072 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.341 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -527.223642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795907 (E_RNA) where: Base-Base interactions energy: -357.153 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.252 local terms energy: -170.390799 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -519.351349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698467 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.846 local terms energy: -152.618125 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -461.831237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477049 (E_RNA) where: Base-Base interactions energy: -304.032 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.254 local terms energy: -159.191521 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -489.595831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163526 (E_RNA) where: Base-Base interactions energy: -329.872 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.257 local terms energy: -160.034030 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -444.466819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.466819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.642299 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.493 local terms energy: -142.426353 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -32.839 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -409.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.114761 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.749 local terms energy: -144.043154 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -33.923 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -636.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.695298 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -179.293 Base-Backbone interact. energy: 0.292 local terms energy: -192.685488 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -590.783676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502311 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.969 local terms energy: -201.912128 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -59.254 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -582.852553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438080 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -164.616 Base-Backbone interact. energy: -1.211 local terms energy: -184.255212 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -45.406 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -568.334596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.471286 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -177.397 Base-Backbone interact. energy: -0.136 local terms energy: -186.037831 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222422 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.039 local terms energy: -179.996686 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.600347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432457 (E_RNA) where: Base-Base interactions energy: -358.265 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.019 local terms energy: -180.149091 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -484.298328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405561 (E_RNA) where: Base-Base interactions energy: -330.069 where: short stacking energy: -126.706 Base-Backbone interact. energy: -0.462 local terms energy: -154.874882 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -468.502695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.502695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.627222 (E_RNA) where: Base-Base interactions energy: -322.621 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.468 local terms energy: -146.538665 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -426.498063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.498063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.306355 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.421 local terms energy: -142.861984 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -30.767 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -424.623502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.920765 (E_RNA) where: Base-Base interactions energy: -274.172 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.176 local terms energy: -150.573300 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -640.733166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.733166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233243 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -175.033 Base-Backbone interact. energy: -1.226 local terms energy: -202.636754 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -58.858 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -592.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798717 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -181.881 Base-Backbone interact. energy: -0.125 local terms energy: -191.707285 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -576.433647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395105 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.789 local terms energy: -184.749228 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -572.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961596 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -168.927 Base-Backbone interact. energy: 0.693 local terms energy: -187.254224 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -55.434 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -564.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461820 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.765 local terms energy: -186.825689 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -52.834 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -532.369789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979914 (E_RNA) where: Base-Base interactions energy: -355.199 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.569 local terms energy: -177.211995 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.904 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -476.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586424 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.713 local terms energy: -160.758690 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -478.706129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.706129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.135743 (E_RNA) where: Base-Base interactions energy: -314.327 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.287 local terms energy: -164.521493 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.864 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: 208 Temperature: 1.300000 Total energy: -429.426989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.426989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.764553 (E_RNA) where: Base-Base interactions energy: -271.381 where: short stacking energy: -115.230 Base-Backbone interact. energy: 0.906 local terms energy: -159.289599 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.080 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -418.343740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.343740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.846438 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.555 local terms energy: -129.344317 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -33.361 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -641.766706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.766706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.082849 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -179.206 Base-Backbone interact. energy: -0.563 local terms energy: -199.222646 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.799692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624976 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -180.885 Base-Backbone interact. energy: -0.004 local terms energy: -200.461305 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -56.515 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -569.051848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982170 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.118 local terms energy: -184.363359 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -54.039 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -575.197494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797550 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -157.068 Base-Backbone interact. energy: 1.399 local terms energy: -183.990046 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.788 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -550.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941695 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.160 local terms energy: -172.597788 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -53.030 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -528.534972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.534972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255152 (E_RNA) where: Base-Base interactions energy: -364.383 where: short stacking energy: -161.978 Base-Backbone interact. energy: 0.342 local terms energy: -165.214049 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -477.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903811 (E_RNA) where: Base-Base interactions energy: -313.730 where: short stacking energy: -143.885 Base-Backbone interact. energy: -1.012 local terms energy: -163.161426 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -44.599 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: 209 Temperature: 1.250000 Total energy: -468.175772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.175772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576335 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -135.202 Base-Backbone interact. energy: 0.873 local terms energy: -160.258980 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -486.025740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.025740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.750767 (E_RNA) where: Base-Base interactions energy: -326.395 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.196 local terms energy: -161.160411 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -420.263523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.263523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.470351 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.437 local terms energy: -126.071867 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -25.425 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -647.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.123632 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -178.364 Base-Backbone interact. energy: -1.125 local terms energy: -207.337826 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -577.487378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109218 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.304 local terms energy: -195.332054 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -55.820 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -574.486078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695605 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -180.638 Base-Backbone interact. energy: 0.904 local terms energy: -180.516301 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -566.017478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836761 (E_RNA) where: Base-Base interactions energy: -379.001 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.425 local terms energy: -187.410856 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -546.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731448 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.014 local terms energy: -173.305914 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -500.692259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.742558 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.501 local terms energy: -140.627394 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.944 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -516.348499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453416 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.121 local terms energy: -182.941297 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -460.968644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.968644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234596 (E_RNA) where: Base-Base interactions energy: -302.186 where: short stacking energy: -132.741 Base-Backbone interact. energy: 0.985 local terms energy: -161.033047 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -486.202145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338621 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.635 local terms energy: -165.472706 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -381.125175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.125175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545091 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -95.893 Base-Backbone interact. energy: -1.862 local terms energy: -132.426085 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -637.453882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.453882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.611089 (E_RNA) where: Base-Base interactions energy: -446.132 where: short stacking energy: -170.245 Base-Backbone interact. energy: 0.845 local terms energy: -193.324631 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -593.303950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895213 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -182.015 Base-Backbone interact. energy: -0.072 local terms energy: -190.339154 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -56.725 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -559.034967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073157 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.946 local terms energy: -183.844542 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.839 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -556.748711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323637 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.039 local terms energy: -180.113286 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -55.081 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: 211 Temperature: 1.100000 Total energy: -551.805019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758773 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -156.981 Base-Backbone interact. energy: 0.048 local terms energy: -191.909695 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -522.218684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.784783 (E_RNA) where: Base-Base interactions energy: -365.373 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.030 local terms energy: -157.382262 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -487.124853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.909084 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.422 local terms energy: -161.309072 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.355 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -436.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298141 (E_RNA) where: Base-Base interactions energy: -291.441 where: short stacking energy: -114.283 Base-Backbone interact. energy: 0.368 local terms energy: -146.225133 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -463.806967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.630761 (E_RNA) where: Base-Base interactions energy: -318.744 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.159 local terms energy: -146.728003 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -408.622573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.757378 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -113.478 Base-Backbone interact. energy: -2.033 local terms energy: -138.635240 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -650.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.250052 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -177.457 Base-Backbone interact. energy: -1.019 local terms energy: -193.221847 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.826551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.540099 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -168.906 Base-Backbone interact. energy: 0.585 local terms energy: -195.766630 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -55.488 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -573.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396284 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.847 local terms energy: -197.253885 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -553.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017107 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.154 local terms energy: -180.062592 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -540.373711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601969 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -144.033 Base-Backbone interact. energy: 1.403 local terms energy: -176.287973 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -520.268498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.268498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.610310 (E_RNA) where: Base-Base interactions energy: -350.634 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.445 local terms energy: -169.532136 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -44.483 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -485.315773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.315773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963594 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.599 local terms energy: -156.098421 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -39.129 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -452.608502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.608502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.734503 (E_RNA) where: Base-Base interactions energy: -303.963 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.929 local terms energy: -148.842624 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.980 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: 212 Temperature: 1.300000 Total energy: -432.538959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.538959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.211959 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -120.602 Base-Backbone interact. energy: 2.635 local terms energy: -145.873999 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -28.912 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -430.630447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.630447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.092992 (E_RNA) where: Base-Base interactions energy: -280.986 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.654 local terms energy: -149.452910 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -26.520 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -646.196495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.196495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.714986 (E_RNA) where: Base-Base interactions energy: -462.906 where: short stacking energy: -183.885 Base-Backbone interact. energy: 1.044 local terms energy: -184.853448 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -50.063 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.698991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382542 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.243 local terms energy: -190.884596 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -578.084755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763688 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.025 local terms energy: -179.263279 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -561.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912166 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.084 local terms energy: -182.405003 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -552.403811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410848 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.679 local terms energy: -181.432250 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -546.123772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.123772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928600 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -144.668 Base-Backbone interact. energy: -1.179 local terms energy: -168.403431 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -495.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099852 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.798 local terms energy: -162.250209 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -41.707 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -446.970180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.970180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179952 (E_RNA) where: Base-Base interactions energy: -301.079 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.781 local terms energy: -147.319627 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -418.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.244732 (E_RNA) where: Base-Base interactions energy: -278.636 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.324 local terms energy: -140.285234 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -27.678 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: 213 Temperature: 1.350000 Total energy: -422.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.526275 (E_RNA) where: Base-Base interactions energy: -273.555 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.281 local terms energy: -153.690250 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -646.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.973122 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.187 local terms energy: -193.908391 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -582.548219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854912 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.104 local terms energy: -186.754018 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -586.800391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876255 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.172 local terms energy: -181.447291 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -54.649 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -558.215947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394821 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.244 local terms energy: -173.937468 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -554.953143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.549081 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.055 local terms energy: -178.883761 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -523.816333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.816333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.091104 (E_RNA) where: Base-Base interactions energy: -364.103 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.169 local terms energy: -159.818946 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.947 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -442.395543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.154359 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.859 local terms energy: -154.183707 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -35.108 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -479.381067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180389 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -128.992 Base-Backbone interact. energy: 0.003 local terms energy: -161.741548 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -428.522440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.522440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118395 (E_RNA) where: Base-Base interactions energy: -288.586 where: short stacking energy: -121.673 Base-Backbone interact. energy: 0.763 local terms energy: -141.295951 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -30.021 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -419.754712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.206531 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.818 local terms energy: -138.439452 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.640 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -647.453092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.453092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.747231 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.308 local terms energy: -193.713497 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.918320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627667 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -185.751 Base-Backbone interact. energy: -0.171 local terms energy: -177.144744 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -56.860 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -569.777870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929689 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.166 local terms energy: -167.859117 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.884 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -557.351111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029926 (E_RNA) where: Base-Base interactions energy: -371.247 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.063 local terms energy: -188.720209 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 2.679 (S_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: 215 Temperature: 1.100000 Total energy: -546.486294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246934 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.171 local terms energy: -171.890172 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.103 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -498.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.435089 (E_RNA) where: Base-Base interactions energy: -334.739 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.145 local terms energy: -164.551175 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -468.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425127 (E_RNA) where: Base-Base interactions energy: -307.824 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.291 local terms energy: -161.310220 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -445.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.362385 (E_RNA) where: Base-Base interactions energy: -292.592 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.292 local terms energy: -153.478814 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -35.945 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -461.989923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.989923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.366892 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.421 local terms energy: -139.305935 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -415.938588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.938588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.275320 (E_RNA) where: Base-Base interactions energy: -284.913 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.955 local terms energy: -130.408036 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -638.200617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.200617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.239664 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -179.346 Base-Backbone interact. energy: -0.317 local terms energy: -194.460560 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.689152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123757 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -187.125 Base-Backbone interact. energy: -0.104 local terms energy: -191.107360 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -60.789 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -585.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407576 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.088 local terms energy: -193.114879 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -57.765 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -560.350699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943822 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -156.646 Base-Backbone interact. energy: -1.139 local terms energy: -183.661197 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.550 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -562.759494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.949847 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -161.757 Base-Backbone interact. energy: 1.288 local terms energy: -189.261556 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.917124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288838 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.036 local terms energy: -173.082617 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.652 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -453.877975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.877975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.357949 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.517 local terms energy: -148.803951 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.297 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -480.169524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.169524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841815 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.156 local terms energy: -164.261282 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.821 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -421.927842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.042902 (E_RNA) where: Base-Base interactions energy: -280.226 where: short stacking energy: -111.163 Base-Backbone interact. energy: -1.376 local terms energy: -140.441126 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -30.631 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -435.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.431038 (E_RNA) where: Base-Base interactions energy: -292.345 where: short stacking energy: -127.447 Base-Backbone interact. energy: 0.555 local terms energy: -145.640484 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -637.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.528408 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.065 local terms energy: -186.443527 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -52.501 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: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.564778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718741 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.665 local terms energy: -201.056311 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606801 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.088 local terms energy: -182.597560 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -64.194 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -560.362951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621347 (E_RNA) where: Base-Base interactions energy: -369.621 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.220 local terms energy: -191.780670 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -562.417086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635142 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -155.810 Base-Backbone interact. energy: -1.485 local terms energy: -177.233843 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -537.963737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.403414 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.162 local terms energy: -167.617216 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -470.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375355 (E_RNA) where: Base-Base interactions energy: -316.374 where: short stacking energy: -123.152 Base-Backbone interact. energy: 0.155 local terms energy: -155.156091 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -32.361 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -496.072108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.072108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.970202 (E_RNA) where: Base-Base interactions energy: -334.562 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.468 local terms energy: -161.940228 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -419.376781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.376781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696947 (E_RNA) where: Base-Base interactions energy: -285.357 where: short stacking energy: -122.079 Base-Backbone interact. energy: 0.865 local terms energy: -135.204556 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -22.567 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: 217 Temperature: 1.350000 Total energy: -436.816017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399070 (E_RNA) where: Base-Base interactions energy: -290.645 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.088 local terms energy: -146.665834 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -33.133 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -650.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.286883 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -172.287 Base-Backbone interact. energy: 1.365 local terms energy: -203.615049 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -59.412 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.686742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269274 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -178.206 Base-Backbone interact. energy: 0.573 local terms energy: -202.289508 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -56.165 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -584.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984282 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.041 local terms energy: -195.736305 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -56.194 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -567.239892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580471 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.423 local terms energy: -190.966734 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -530.849386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.849386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626860 (E_RNA) where: Base-Base interactions energy: -358.638 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.126 local terms energy: -172.862833 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -527.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736914 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -160.352 Base-Backbone interact. energy: -1.718 local terms energy: -176.307579 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -505.410553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234959 (E_RNA) where: Base-Base interactions energy: -340.902 where: short stacking energy: -138.292 Base-Backbone interact. energy: -1.038 local terms energy: -164.294968 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -39.792 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -436.520820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.520820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669704 (E_RNA) where: Base-Base interactions energy: -300.935 where: short stacking energy: -129.319 Base-Backbone interact. energy: 0.902 local terms energy: -137.636805 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -424.240080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.240080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968108 (E_RNA) where: Base-Base interactions energy: -274.496 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.370 local terms energy: -150.102632 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -28.565 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -443.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.109228 (E_RNA) where: Base-Base interactions energy: -300.133 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.615 local terms energy: -144.591432 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -649.290656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.290656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.088536 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.967 local terms energy: -201.708519 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -604.273383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.113826 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -185.690 Base-Backbone interact. energy: -0.089 local terms energy: -202.449824 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -59.098 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.139986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706041 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.330 local terms energy: -189.010241 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -566.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.275398 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -181.774 Base-Backbone interact. energy: -0.491 local terms energy: -175.332213 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -546.717701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816251 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.366 local terms energy: -177.289946 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -543.031067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.031067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329472 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.603 local terms energy: -177.231447 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -512.913984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.913984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214713 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.100 local terms energy: -176.049181 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -490.131739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.686765 (E_RNA) where: Base-Base interactions energy: -334.681 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.636 local terms energy: -155.369655 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.457 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -448.250349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.250349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.375843 (E_RNA) where: Base-Base interactions energy: -308.382 where: short stacking energy: -134.123 Base-Backbone interact. energy: -1.665 local terms energy: -139.328742 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -406.790886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.790886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.281235 (E_RNA) where: Base-Base interactions energy: -274.312 where: short stacking energy: -112.120 Base-Backbone interact. energy: 2.217 local terms energy: -135.186128 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -26.807 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: 220 Temperature: 0.900000 Total energy: -641.862525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.862525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.859931 (E_RNA) where: Base-Base interactions energy: -456.699 where: short stacking energy: -174.476 Base-Backbone interact. energy: 2.729 local terms energy: -188.890078 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -588.909899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637282 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.042 local terms energy: -207.843053 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -585.831017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474687 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.012 local terms energy: -189.190610 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -570.379241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.645848 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -168.869 Base-Backbone interact. energy: 1.033 local terms energy: -183.852203 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -533.007019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468589 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.357 local terms energy: -177.157417 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -42.392 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -518.656608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333152 (E_RNA) where: Base-Base interactions energy: -348.638 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.743 local terms energy: -169.952331 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -507.328042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.653170 (E_RNA) where: Base-Base interactions energy: -338.548 where: short stacking energy: -141.526 Base-Backbone interact. energy: 1.162 local terms energy: -170.266546 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -44.393 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -469.430160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.430160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754516 (E_RNA) where: Base-Base interactions energy: -315.639 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.374 local terms energy: -153.741048 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -434.950838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.950838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.093265 (E_RNA) where: Base-Base interactions energy: -304.099 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.318 local terms energy: -130.676704 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.193 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -411.035492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.107778 (E_RNA) where: Base-Base interactions energy: -280.359 where: short stacking energy: -125.009 Base-Backbone interact. energy: 0.071 local terms energy: -131.819944 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -31.261 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -652.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.600323 (E_RNA) where: Base-Base interactions energy: -462.200 where: short stacking energy: -174.477 Base-Backbone interact. energy: 2.143 local terms energy: -193.542767 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.710307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616859 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.876 local terms energy: -204.323355 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180308 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.387 local terms energy: -194.287576 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -548.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439020 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.020 local terms energy: -174.831883 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.987 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -542.451352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659086 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -166.378 Base-Backbone interact. energy: -1.028 local terms energy: -153.153413 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -525.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.572910 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.394 local terms energy: -167.271277 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -495.053844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395985 (E_RNA) where: Base-Base interactions energy: -330.802 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.690 local terms energy: -164.903337 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -483.222996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708541 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -140.340 Base-Backbone interact. energy: -1.178 local terms energy: -153.906752 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -424.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.519778 (E_RNA) where: Base-Base interactions energy: -284.469 where: short stacking energy: -118.421 Base-Backbone interact. energy: 0.302 local terms energy: -140.352870 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -436.445522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.445522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.744967 (E_RNA) where: Base-Base interactions energy: -288.455 where: short stacking energy: -115.000 Base-Backbone interact. energy: -1.039 local terms energy: -150.250264 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 3.299 (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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -653.240953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.240953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.058176 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -173.617 Base-Backbone interact. energy: 0.042 local terms energy: -193.474495 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -596.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821801 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.111 local terms energy: -198.170617 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -58.424 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.962835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574459 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -184.005 Base-Backbone interact. energy: -0.131 local terms energy: -191.771637 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -554.594357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198841 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.005 local terms energy: -190.013811 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -551.047243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.047243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769017 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -164.440 Base-Backbone interact. energy: 1.176 local terms energy: -173.588573 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -547.955243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818030 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.774 local terms energy: -177.547633 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -502.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565333 (E_RNA) where: Base-Base interactions energy: -343.899 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.100 local terms energy: -158.566624 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -46.618 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -460.128402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.975308 (E_RNA) where: Base-Base interactions energy: -304.966 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.736 local terms energy: -155.273678 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -426.547865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.547865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.689631 (E_RNA) where: Base-Base interactions energy: -276.084 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.735 local terms energy: -149.870777 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.099 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -439.597628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.597628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.413050 (E_RNA) where: Base-Base interactions energy: -318.944 where: short stacking energy: -127.119 Base-Backbone interact. energy: 2.667 local terms energy: -124.136107 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -638.916045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.916045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.218971 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -185.103 Base-Backbone interact. energy: -1.185 local terms energy: -193.925927 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -58.586 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: 223 Temperature: 0.950000 Total energy: -606.629545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267512 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.842 local terms energy: -188.025998 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -56.942 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -580.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319488 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.366 local terms energy: -193.252430 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -561.996709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245761 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.486 local terms energy: -177.931108 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -555.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443945 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -157.628 Base-Backbone interact. energy: 1.472 local terms energy: -178.856646 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.048 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -542.262004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971507 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.502 local terms energy: -184.715381 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -468.452945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.989750 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -131.699 Base-Backbone interact. energy: 1.166 local terms energy: -158.587553 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -32.651 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -421.775003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.775003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.081577 (E_RNA) where: Base-Base interactions energy: -273.650 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.341 local terms energy: -149.090755 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -447.641417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.641417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.052523 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -131.160 Base-Backbone interact. energy: 1.372 local terms energy: -143.573459 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -447.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.252750 (E_RNA) where: Base-Base interactions energy: -299.317 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.215 local terms energy: -148.721211 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -638.983047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.983047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.638227 (E_RNA) where: Base-Base interactions energy: -455.413 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.863 local terms energy: -183.361730 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.146465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868256 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.405 local terms energy: -185.132436 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.227728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312790 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.126 local terms energy: -189.449351 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -538.626254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450442 (E_RNA) where: Base-Base interactions energy: -366.930 where: short stacking energy: -156.862 Base-Backbone interact. energy: 0.363 local terms energy: -172.883057 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -546.372533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959667 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.686 local terms energy: -178.086220 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -52.564 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -509.810004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648881 (E_RNA) where: Base-Base interactions energy: -341.879 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.287 local terms energy: -168.482687 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -470.308061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964633 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.206 local terms energy: -141.809735 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -32.754 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -466.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218477 (E_RNA) where: Base-Base interactions energy: -324.002 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.701 local terms energy: -142.516061 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -428.252840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.252840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.909754 (E_RNA) where: Base-Base interactions energy: -276.404 where: short stacking energy: -109.380 Base-Backbone interact. energy: -1.508 local terms energy: -150.998333 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -423.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.583650 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -109.302 Base-Backbone interact. energy: 1.730 local terms energy: -145.836042 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -648.453383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.977184 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -185.104 Base-Backbone interact. energy: 0.439 local terms energy: -200.138354 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -56.864 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -585.531649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948738 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.304 local terms energy: -189.377424 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -570.612488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964228 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.863 local terms energy: -179.531232 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -555.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150530 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.489 local terms energy: -171.154454 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -535.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499197 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.036 local terms energy: -170.104102 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -523.909815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619411 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.460 local terms energy: -164.473114 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -473.428380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.820741 (E_RNA) where: Base-Base interactions energy: -316.513 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.329 local terms energy: -157.637174 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -30.320 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -471.061088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530709 (E_RNA) where: Base-Base interactions energy: -326.782 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.554 local terms energy: -144.194967 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -33.561 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -453.265322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.265322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828397 (E_RNA) where: Base-Base interactions energy: -316.512 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.480 local terms energy: -136.836399 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -436.316937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.316937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.568576 (E_RNA) where: Base-Base interactions energy: -293.590 where: short stacking energy: -129.688 Base-Backbone interact. energy: 1.466 local terms energy: -146.444136 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -643.729542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.729542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.049168 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.734 local terms energy: -190.454907 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.486321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094426 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -170.821 Base-Backbone interact. energy: 0.475 local terms energy: -196.541221 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -55.725 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -563.398522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971251 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -172.710 Base-Backbone interact. energy: 0.472 local terms energy: -188.263050 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -45.866 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -559.073928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203480 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.864 local terms energy: -167.112468 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -540.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315410 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.263 local terms energy: -178.741570 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -519.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941677 (E_RNA) where: Base-Base interactions energy: -337.023 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.482 local terms energy: -183.436852 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -477.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680914 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.169 local terms energy: -155.735668 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -34.464 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: 226 Temperature: 1.250000 Total energy: -457.365270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.365270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.365423 (E_RNA) where: Base-Base interactions energy: -291.868 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.162 local terms energy: -166.335055 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -428.968975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.968975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.088182 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -105.103 Base-Backbone interact. energy: 1.755 local terms energy: -149.761286 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -411.816460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.816460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.036805 (E_RNA) where: Base-Base interactions energy: -303.017 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.473 local terms energy: -108.546069 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -28.951 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -641.416204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.416204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.216179 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -181.455 Base-Backbone interact. energy: -1.925 local terms energy: -194.257345 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -55.217 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: 227 Temperature: 0.950000 Total energy: -581.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229058 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.176 local terms energy: -176.240783 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -567.506789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859227 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.492 local terms energy: -175.436460 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -45.743 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: 227 Temperature: 1.050000 Total energy: -555.256437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.256437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914903 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.197 local terms energy: -189.924040 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -45.191 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -533.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.642097 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.013 local terms energy: -180.507665 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -470.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844609 (E_RNA) where: Base-Base interactions energy: -313.433 where: short stacking energy: -128.657 Base-Backbone interact. energy: -1.497 local terms energy: -155.914718 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -34.867 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -484.278674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701044 (E_RNA) where: Base-Base interactions energy: -332.497 where: short stacking energy: -148.003 Base-Backbone interact. energy: 0.744 local terms energy: -152.948803 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -45.611 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -459.231468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.231468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540130 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -131.745 Base-Backbone interact. energy: 0.736 local terms energy: -151.616695 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -444.920632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.920632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256289 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.329 local terms energy: -155.597799 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -397.464371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.724678 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -97.961 Base-Backbone interact. energy: -1.126 local terms energy: -141.557489 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -24.883 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -649.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.793873 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -183.739 Base-Backbone interact. energy: 3.878 local terms energy: -190.551244 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -54.124 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -606.482383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171669 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.103 local terms energy: -196.940729 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -565.896941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366164 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -153.972 Base-Backbone interact. energy: 0.039 local terms energy: -182.051962 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -562.124949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984697 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.216 local terms energy: -185.691365 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -548.905800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505786 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.095 local terms energy: -177.059392 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -44.053 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -493.743109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219195 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.301 local terms energy: -171.456027 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -454.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009155 (E_RNA) where: Base-Base interactions energy: -302.699 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.678 local terms energy: -151.632413 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -477.548895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.548895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.623574 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.537 local terms energy: -150.593578 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -409.965583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.965583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110261 (E_RNA) where: Base-Base interactions energy: -271.927 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.583 local terms energy: -137.600671 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -26.847 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: 228 Temperature: 1.350000 Total energy: -391.283010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.905886 (E_RNA) where: Base-Base interactions energy: -267.606 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.808 local terms energy: -126.492539 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -641.126920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.126920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.876477 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -162.444 Base-Backbone interact. energy: 1.080 local terms energy: -193.954708 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -593.846952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051366 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -176.665 Base-Backbone interact. energy: -1.733 local terms energy: -179.846196 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -47.524 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: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -580.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359061 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.722 local terms energy: -177.216900 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.828 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -553.539034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361764 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.232 local terms energy: -188.883373 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -545.329324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211647 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -164.036 Base-Backbone interact. energy: -1.198 local terms energy: -172.009480 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -483.208305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.208305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739377 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -131.497 Base-Backbone interact. energy: 0.676 local terms energy: -158.790158 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -530.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599744 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -148.185 Base-Backbone interact. energy: 0.290 local terms energy: -180.643815 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -479.515771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.823588 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.264 local terms energy: -162.965976 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -430.186207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.267871 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.724 local terms energy: -155.352688 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -428.305140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.305140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.647189 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -130.107 Base-Backbone interact. energy: 0.256 local terms energy: -141.308760 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -31.816 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -614.574970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952131 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.081 local terms energy: -191.972125 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -627.656643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.656643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.587263 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -181.135 Base-Backbone interact. energy: -0.493 local terms energy: -182.243845 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -564.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845275 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -180.788 Base-Backbone interact. energy: -0.631 local terms energy: -184.349512 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -55.107 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.440864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544893 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.037 local terms energy: -182.787498 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -554.826718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081311 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -165.626 Base-Backbone interact. energy: 0.783 local terms energy: -176.929147 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -50.695 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -486.174020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792381 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.027 local terms energy: -153.664823 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -534.763807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503225 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.445 local terms energy: -173.726669 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -45.671 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -460.811164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.811164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.451659 (E_RNA) where: Base-Base interactions energy: -311.044 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.695 local terms energy: -149.712171 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -474.035781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042475 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.301 local terms energy: -150.552924 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -420.205116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.205116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.747859 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.867 local terms energy: -137.104316 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -615.250888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.250888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.550442 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -182.917 Base-Backbone interact. energy: 0.259 local terms energy: -192.280532 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -52.339 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -644.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.564219 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.157 local terms energy: -198.924082 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -570.529023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372654 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.268 local terms energy: -188.224934 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -53.716 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -561.630287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033459 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.163 local terms energy: -163.948007 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.866 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -558.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944855 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -154.246 Base-Backbone interact. energy: 3.130 local terms energy: -181.842533 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -505.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030800 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.713 local terms energy: -173.880230 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -521.034159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720371 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.368 local terms energy: -165.477307 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -44.543 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -491.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757695 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.055 local terms energy: -169.099558 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -43.497 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -455.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.147946 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -125.428 Base-Backbone interact. energy: 0.062 local terms energy: -146.949031 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -38.169 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -407.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.028900 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -112.653 Base-Backbone interact. energy: 1.718 local terms energy: -138.853206 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -23.498 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -641.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.395929 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.528 local terms energy: -193.237677 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -584.719192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439209 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -178.149 Base-Backbone interact. energy: 0.241 local terms energy: -176.117248 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.310 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -562.711449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538496 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.097 local terms energy: -173.579285 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -43.327 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: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -562.467156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248443 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.206 local terms energy: -180.856253 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -499.032188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225234 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.177 local terms energy: -166.006237 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.065 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -548.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148233 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -149.069 Base-Backbone interact. energy: 1.283 local terms energy: -177.414780 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -498.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805461 (E_RNA) where: Base-Base interactions energy: -346.876 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.376 local terms energy: -152.553332 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -505.146400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.146400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093560 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.042 local terms energy: -162.909677 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.285 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -457.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899449 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.610 local terms energy: -138.293968 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -405.072144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.780297 (E_RNA) where: Base-Base interactions energy: -264.594 where: short stacking energy: -111.334 Base-Backbone interact. energy: 0.837 local terms energy: -142.023374 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -655.053158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.053158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.574215 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -180.959 Base-Backbone interact. energy: 1.604 local terms energy: -197.130768 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -54.057 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939862 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -190.856 Base-Backbone interact. energy: -0.135 local terms energy: -186.637484 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -47.514 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: 233 Temperature: 1.000000 Total energy: -581.467085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796524 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.608 local terms energy: -188.336888 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -552.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054040 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -158.887 Base-Backbone interact. energy: 0.284 local terms energy: -186.052146 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -509.073236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.450897 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -152.929 Base-Backbone interact. energy: -1.427 local terms energy: -170.281886 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.823 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.293411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533280 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -173.871 Base-Backbone interact. energy: -1.064 local terms energy: -176.451181 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -506.386399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396925 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.818 local terms energy: -167.940883 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.306 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -494.108858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641322 (E_RNA) where: Base-Base interactions energy: -336.119 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.817 local terms energy: -158.705465 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -455.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.860538 (E_RNA) where: Base-Base interactions energy: -298.092 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.916 local terms energy: -156.853251 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.682 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -416.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.244149 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.981 local terms energy: -135.786328 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -644.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.114979 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -180.172 Base-Backbone interact. energy: -1.197 local terms energy: -197.003064 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309696 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.123 local terms energy: -185.230760 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -578.821241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487553 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.322 local terms energy: -187.557968 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -55.843 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -559.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876608 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.972 local terms energy: -180.077085 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -541.687113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297905 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -156.437 Base-Backbone interact. energy: -1.504 local terms energy: -173.272653 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -467.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617996 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.443 local terms energy: -157.666485 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -510.431343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.719893 (E_RNA) where: Base-Base interactions energy: -333.191 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.443 local terms energy: -177.085543 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -444.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273785 (E_RNA) where: Base-Base interactions energy: -295.307 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.419 local terms energy: -149.547799 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -34.236 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -436.765180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.765180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.352404 (E_RNA) where: Base-Base interactions energy: -295.871 where: short stacking energy: -116.872 Base-Backbone interact. energy: -1.595 local terms energy: -140.887069 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -421.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.886484 (E_RNA) where: Base-Base interactions energy: -282.505 where: short stacking energy: -116.086 Base-Backbone interact. energy: 0.059 local terms energy: -139.440409 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -635.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.637015 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -175.015 Base-Backbone interact. energy: -1.020 local terms energy: -194.611954 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -56.040 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -596.752573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266847 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.147 local terms energy: -176.339333 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -574.748614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695931 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.249 local terms energy: -186.610356 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.111967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290655 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.237 local terms energy: -188.458815 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -563.596335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241607 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.851 local terms energy: -170.535982 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -539.582155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.582155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784831 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.442 local terms energy: -182.743853 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -478.478556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.478556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.369164 (E_RNA) where: Base-Base interactions energy: -318.132 where: short stacking energy: -126.249 Base-Backbone interact. energy: 0.527 local terms energy: -161.764054 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -477.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188952 (E_RNA) where: Base-Base interactions energy: -311.801 where: short stacking energy: -129.543 Base-Backbone interact. energy: 1.615 local terms energy: -167.003389 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -36.486 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: 235 Temperature: 1.300000 Total energy: -427.818851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.818851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.462780 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.382 local terms energy: -149.646811 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -455.695683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.695683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204038 (E_RNA) where: Base-Base interactions energy: -300.295 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.388 local terms energy: -155.521078 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -34.980 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -645.755286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605065 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.106 local terms energy: -199.761774 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395420 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.160 local terms energy: -183.345702 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -574.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156299 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.440 local terms energy: -189.343482 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -562.845250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901131 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -162.473 Base-Backbone interact. energy: -1.625 local terms energy: -183.269671 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -569.192268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.576418 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.157 local terms energy: -182.772102 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -534.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227786 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -164.087 Base-Backbone interact. energy: 2.234 local terms energy: -166.345613 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -483.421677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.925581 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.050 local terms energy: -149.404871 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -438.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.563939 (E_RNA) where: Base-Base interactions energy: -302.913 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.777 local terms energy: -134.873886 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -30.062 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -480.189233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.338331 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -123.791 Base-Backbone interact. energy: 0.252 local terms energy: -144.251955 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -413.759034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.759034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.334345 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.803 local terms energy: -154.782865 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -650.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266304 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.254 local terms energy: -202.846531 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -57.566 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.114550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874304 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.176 local terms energy: -194.440928 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -47.573 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.288030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189114 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -188.128 Base-Backbone interact. energy: 0.621 local terms energy: -187.716017 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -56.550 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -559.275716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173562 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.138 local terms energy: -177.673651 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -552.917405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471676 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -164.675 Base-Backbone interact. energy: -1.442 local terms energy: -178.607821 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -501.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447702 (E_RNA) where: Base-Base interactions energy: -331.664 where: short stacking energy: -137.325 Base-Backbone interact. energy: -1.239 local terms energy: -168.545152 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -501.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150754 (E_RNA) where: Base-Base interactions energy: -342.135 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.994 local terms energy: -159.021707 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -41.716 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -453.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.805965 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -131.721 Base-Backbone interact. energy: -1.161 local terms energy: -150.787370 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.787 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -435.776333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.776333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.857711 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.340 local terms energy: -139.475515 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -29.661 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -417.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.133658 (E_RNA) where: Base-Base interactions energy: -273.878 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.219 local terms energy: -144.037010 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -31.523 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -596.628883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133240 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -169.187 Base-Backbone interact. energy: 0.053 local terms energy: -200.575824 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -55.085 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -626.213369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.213369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.268224 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -171.253 Base-Backbone interact. energy: 0.342 local terms energy: -190.733222 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -55.137 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -578.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880558 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.112 local terms energy: -188.157842 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -569.271131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869443 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -168.341 Base-Backbone interact. energy: 0.140 local terms energy: -193.022860 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -55.451 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -554.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.455662 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -167.430 Base-Backbone interact. energy: 0.720 local terms energy: -176.014777 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -52.257 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: 238 Temperature: 1.150000 Total energy: -533.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237408 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.195 local terms energy: -165.985113 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.216 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -473.176632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.176632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204398 (E_RNA) where: Base-Base interactions energy: -317.066 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.251 local terms energy: -155.887510 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -36.404 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: 238 Temperature: 1.250000 Total energy: -464.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.884095 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.382 local terms energy: -155.212194 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -412.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.238065 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.344 local terms energy: -140.077701 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -454.175200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.175200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.704739 (E_RNA) where: Base-Base interactions energy: -309.078 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.624 local terms energy: -145.002294 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -39.431 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -606.558680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180632 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.049 local terms energy: -198.560627 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -55.373 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -618.714960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310612 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -168.498 Base-Backbone interact. energy: -1.404 local terms energy: -195.152815 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -55.587 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: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -577.022188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732671 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.125 local terms energy: -191.043631 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.449812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178435 (E_RNA) where: Base-Base interactions energy: -397.006 where: short stacking energy: -176.806 Base-Backbone interact. energy: -0.557 local terms energy: -187.615018 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -538.284920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.284920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.995778 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -156.668 Base-Backbone interact. energy: 0.220 local terms energy: -167.193680 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.554 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: 239 Temperature: 1.150000 Total energy: -521.949870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259573 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -134.424 Base-Backbone interact. energy: 0.116 local terms energy: -175.186850 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -508.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000258 (E_RNA) where: Base-Base interactions energy: -349.402 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.220 local terms energy: -160.377453 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -474.513630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277334 (E_RNA) where: Base-Base interactions energy: -318.092 where: short stacking energy: -135.415 Base-Backbone interact. energy: -1.122 local terms energy: -156.063133 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -409.636885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.636885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.974370 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.223 local terms energy: -152.867354 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -29.655 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -436.129407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.129407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.445478 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.536 local terms energy: -131.239488 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -636.736000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.736000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792015 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -176.775 Base-Backbone interact. energy: -1.086 local terms energy: -188.037498 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -587.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227700 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.263 local terms energy: -188.400210 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -50.566 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -574.544655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420903 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -173.620 Base-Backbone interact. energy: 0.540 local terms energy: -187.658293 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -580.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958870 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -177.208 Base-Backbone interact. energy: -1.197 local terms energy: -189.464121 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -56.679 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.525867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180558 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -167.440 Base-Backbone interact. energy: 0.701 local terms energy: -178.636851 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -54.800 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -529.832896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.458758 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -156.715 Base-Backbone interact. energy: -1.145 local terms energy: -170.195354 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.391587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414192 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.178 local terms energy: -166.120274 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -485.198008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.198008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.818650 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.719 local terms energy: -150.931854 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -43.892 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -430.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.446623 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.898 local terms energy: -127.120114 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -35.691 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -432.272112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.633680 (E_RNA) where: Base-Base interactions energy: -294.935 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.418 local terms energy: -137.280534 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -26.078 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -633.569622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.569622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.974446 (E_RNA) where: Base-Base interactions energy: -454.312 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.333 local terms energy: -179.330184 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -607.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967275 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -183.378 Base-Backbone interact. energy: -0.571 local terms energy: -195.450036 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -565.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573383 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -175.451 Base-Backbone interact. energy: 0.953 local terms energy: -179.303278 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -46.223 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -576.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050579 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.030 local terms energy: -192.427793 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -548.570402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157370 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -152.568 Base-Backbone interact. energy: 0.037 local terms energy: -171.101866 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.715 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -516.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426294 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.129 local terms energy: -162.860565 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -44.513 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -530.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211502 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.971 local terms energy: -165.284098 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -411.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.410187 (E_RNA) where: Base-Base interactions energy: -255.959 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.423 local terms energy: -155.028308 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -449.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.890265 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.642 local terms energy: -154.486844 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -33.320 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -412.352382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.352382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.841118 (E_RNA) where: Base-Base interactions energy: -275.018 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.553 local terms energy: -137.270597 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -633.914950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.914950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.196642 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.932 local terms energy: -200.106016 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -55.408 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.955569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031256 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -181.826 Base-Backbone interact. energy: -0.028 local terms energy: -199.881427 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -577.952424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603922 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.404 local terms energy: -190.423046 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -561.539741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985118 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.095 local terms energy: -191.886490 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -47.924 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -538.469105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643495 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.540 local terms energy: -173.594391 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -532.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978127 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.705 local terms energy: -161.539678 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -507.879416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.197467 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.014 local terms energy: -160.943156 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -43.359 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -428.092812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.092812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.548646 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.119 local terms energy: -137.970337 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -30.161 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: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -456.173740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.509537 (E_RNA) where: Base-Base interactions energy: -316.333 where: short stacking energy: -124.120 Base-Backbone interact. energy: 0.025 local terms energy: -140.201128 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -406.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974185 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.271 local terms energy: -139.092151 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -27.756 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -621.045762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.045762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.695911 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.695 local terms energy: -194.109172 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -52.956 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -586.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578939 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -175.966 Base-Backbone interact. energy: 3.265 local terms energy: -197.385077 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -588.532383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423695 (E_RNA) where: Base-Base interactions energy: -396.456 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.697 local terms energy: -192.270930 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.606 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -575.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251378 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.132 local terms energy: -184.210775 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -559.598732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576853 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -167.375 Base-Backbone interact. energy: 0.708 local terms energy: -186.497294 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -501.620555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516493 (E_RNA) where: Base-Base interactions energy: -334.219 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.076 local terms energy: -168.221857 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -42.278 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: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -483.233807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.160485 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.535 local terms energy: -160.281897 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -463.630003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328989 (E_RNA) where: Base-Base interactions energy: -302.658 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.208 local terms energy: -161.462765 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -440.090139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.090139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.313497 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.635 local terms energy: -145.617744 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -40.652 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -405.637648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.058578 (E_RNA) where: Base-Base interactions energy: -269.859 where: short stacking energy: -117.701 Base-Backbone interact. energy: 4.309 local terms energy: -140.508707 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -30.877 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -639.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.844823 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.665 local terms energy: -194.033844 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110203 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -174.128 Base-Backbone interact. energy: 0.390 local terms energy: -192.476594 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -53.111 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -586.123994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.533721 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -174.255 Base-Backbone interact. energy: 0.379 local terms energy: -185.551168 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.750 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -561.716216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257481 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.182 local terms energy: -182.475458 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -52.943 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -553.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033246 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.109 local terms energy: -177.948087 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -507.933855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.952113 (E_RNA) where: Base-Base interactions energy: -335.317 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.119 local terms energy: -173.516259 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -493.622239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.622239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084698 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -138.172 Base-Backbone interact. energy: 0.826 local terms energy: -159.471343 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.835 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -485.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.398374 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.011 local terms energy: -170.072256 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -38.887 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -415.043953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067053 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -113.731 Base-Backbone interact. energy: -1.087 local terms energy: -142.912343 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -452.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459977 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.193 local terms energy: -152.659384 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -641.184699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.184699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.898185 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -185.954 Base-Backbone interact. energy: -0.468 local terms energy: -197.945940 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -52.885 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.883261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425828 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.931 local terms energy: -196.287152 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -51.427 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -586.990445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453246 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -171.426 Base-Backbone interact. energy: -1.631 local terms energy: -194.347131 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -52.945 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -562.266466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398736 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -162.716 Base-Backbone interact. energy: 0.040 local terms energy: -182.370781 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -540.192710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.192710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874021 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.007 local terms energy: -167.142802 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -57.087 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -518.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667236 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.150 local terms energy: -172.465352 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.406 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -522.841349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.815867 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.398 local terms energy: -165.247535 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -478.859807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.875583 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.242 local terms energy: -160.461480 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -440.722775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.722775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.091865 (E_RNA) where: Base-Base interactions energy: -303.142 where: short stacking energy: -130.527 Base-Backbone interact. energy: 0.223 local terms energy: -138.173152 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -33.712 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -412.618839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.618839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.477188 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -105.035 Base-Backbone interact. energy: -0.038 local terms energy: -132.611776 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.859 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -647.125165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.125165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.480031 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -175.342 Base-Backbone interact. energy: 0.146 local terms energy: -203.651166 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -55.705 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.808863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804315 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -174.829 Base-Backbone interact. energy: 0.221 local terms energy: -191.653434 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.171776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153713 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.789 local terms energy: -203.730564 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -570.561589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474278 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.024 local terms energy: -189.508779 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -557.861063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033816 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.239 local terms energy: -192.859401 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -49.122 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -511.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.766068 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.769 local terms energy: -169.301551 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -506.002470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.124252 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.195 local terms energy: -165.212124 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.104 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -494.893069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531157 (E_RNA) where: Base-Base interactions energy: -334.007 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.350 local terms energy: -161.174970 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -390.799225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605122 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -109.594 Base-Backbone interact. energy: 2.733 local terms energy: -132.781448 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -21.802 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -410.356559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.356559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647510 (E_RNA) where: Base-Base interactions energy: -270.087 where: short stacking energy: -120.476 Base-Backbone interact. energy: -1.602 local terms energy: -139.958720 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -639.326490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.326490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.041204 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.617 local terms energy: -200.270926 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -56.992 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -585.856610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585183 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -165.719 Base-Backbone interact. energy: -1.366 local terms energy: -194.441308 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -579.929552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799270 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.416 local terms energy: -184.823407 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -53.625 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: 247 Temperature: 1.050000 Total energy: -553.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338727 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.430 local terms energy: -179.543330 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.196 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -535.340930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643715 (E_RNA) where: Base-Base interactions energy: -351.448 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.580 local terms energy: -183.615290 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -53.511 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -497.439533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.439533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.836551 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.274 local terms energy: -155.131481 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -42.230 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -501.732597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.732597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.448489 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -140.364 Base-Backbone interact. energy: 0.339 local terms energy: -162.687422 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.995 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -502.275808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753664 (E_RNA) where: Base-Base interactions energy: -341.346 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.446 local terms energy: -161.853932 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.838 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -408.761225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.761225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.127746 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.314 local terms energy: -141.042011 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -21.882 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: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -394.247194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.247194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.919998 (E_RNA) where: Base-Base interactions energy: -259.166 where: short stacking energy: -106.527 Base-Backbone interact. energy: -0.650 local terms energy: -135.103920 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -15.825 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -643.507360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.507360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.966704 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -174.983 Base-Backbone interact. energy: 1.848 local terms energy: -198.694305 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -56.974 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -596.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202657 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -179.093 Base-Backbone interact. energy: -0.482 local terms energy: -196.463855 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -569.100199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232996 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -168.404 Base-Backbone interact. energy: 0.202 local terms energy: -180.909221 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -51.973 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: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -564.040883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882156 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.451 local terms energy: -181.310831 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.977 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -557.339846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.339846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847865 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.068 local terms energy: -182.948630 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -526.056622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.219830 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -153.347 Base-Backbone interact. energy: -1.096 local terms energy: -173.122661 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.152 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -524.429802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846406 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.184 local terms energy: -160.842254 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.512 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -485.600358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.174235 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.085 local terms energy: -156.478987 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.581 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -422.704831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.704831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.231150 (E_RNA) where: Base-Base interactions energy: -279.001 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.693 local terms energy: -144.536900 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -390.645375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.254569 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.321 local terms energy: -140.416993 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -648.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.127369 (E_RNA) where: Base-Base interactions energy: -456.612 where: short stacking energy: -165.641 Base-Backbone interact. energy: 0.157 local terms energy: -192.672157 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -56.216 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -582.798057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127577 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.443 local terms energy: -191.706014 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -572.226436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266909 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.916 local terms energy: -182.413690 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -578.130222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258661 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.515 local terms energy: -175.577268 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -544.613519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.698064 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.975 local terms energy: -170.487557 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -532.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820803 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -144.280 Base-Backbone interact. energy: -1.240 local terms energy: -181.391427 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -518.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103257 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.821 local terms energy: -158.894405 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 2.041 (S_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: -464.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.423882 (E_RNA) where: Base-Base interactions energy: -319.846 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.043 local terms energy: -145.534759 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -449.167401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.167401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070305 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -112.872 Base-Backbone interact. energy: 0.238 local terms energy: -138.572180 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -400.130997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001760 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -110.613 Base-Backbone interact. energy: -1.281 local terms energy: -133.468491 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -644.627892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.627892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.998101 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.504 local terms energy: -207.492188 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -59.773 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: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -591.699947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893605 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -172.764 Base-Backbone interact. energy: 0.926 local terms energy: -192.209321 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -590.258504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313431 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.244 local terms energy: -179.748172 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -53.212 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -566.592555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384812 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.327 local terms energy: -181.766030 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.215 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -548.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.350055 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.073 local terms energy: -180.196288 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.676 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: 250 Temperature: 1.150000 Total energy: -531.305612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730392 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.526 local terms energy: -175.295965 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -523.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930429 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.041 local terms energy: -170.052674 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -41.713 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -443.500718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.500718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.114484 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -118.781 Base-Backbone interact. energy: -1.890 local terms energy: -147.297172 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -36.506 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -424.152158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.152158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.649740 (E_RNA) where: Base-Base interactions energy: -281.211 where: short stacking energy: -113.528 Base-Backbone interact. energy: 0.246 local terms energy: -143.684690 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -32.055 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -397.656042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.927129 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -105.860 Base-Backbone interact. energy: 0.322 local terms energy: -144.158322 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -25.520 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -631.457780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.457780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.791373 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -176.755 Base-Backbone interact. energy: -1.627 local terms energy: -198.547448 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429358 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.101 local terms energy: -186.523281 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -57.019 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -566.557802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767655 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.189 local terms energy: -172.693829 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -564.537149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810979 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.602 local terms energy: -179.153115 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -553.533744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921730 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.219 local terms energy: -182.105198 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -55.320 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -528.621354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335292 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.524 local terms energy: -163.445927 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -514.175405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.175405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243890 (E_RNA) where: Base-Base interactions energy: -343.077 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.378 local terms energy: -171.789090 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.954 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -471.004395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856171 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.013 local terms energy: -150.785031 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -35.968 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -418.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.143484 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -102.390 Base-Backbone interact. energy: -1.568 local terms energy: -147.742273 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -23.610 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -395.638501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.638501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.359157 (E_RNA) where: Base-Base interactions energy: -255.864 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.471 local terms energy: -140.024740 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -15.878 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -643.319991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.319991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.923529 (E_RNA) where: Base-Base interactions energy: -453.720 where: short stacking energy: -178.787 Base-Backbone interact. energy: -0.055 local terms energy: -190.148964 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -581.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625894 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.084 local terms energy: -183.181858 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.348518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747285 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -165.903 Base-Backbone interact. energy: 0.619 local terms energy: -183.172266 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.104 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -566.900925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985794 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.012 local terms energy: -183.788729 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -534.623410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.623410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856510 (E_RNA) where: Base-Base interactions energy: -355.475 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.826 local terms energy: -178.555392 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.526 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -514.272466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069891 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.347 local terms energy: -178.626448 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.158 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -502.138905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297954 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -140.156 Base-Backbone interact. energy: 0.666 local terms energy: -174.724046 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -41.313 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -494.035950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.035950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.344836 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -138.779 Base-Backbone interact. energy: 1.836 local terms energy: -156.152797 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -437.765869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.095026 (E_RNA) where: Base-Base interactions energy: -310.100 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.918 local terms energy: -128.077311 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -408.702489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.702489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.857544 (E_RNA) where: Base-Base interactions energy: -272.667 where: short stacking energy: -100.686 Base-Backbone interact. energy: -1.392 local terms energy: -136.799088 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -640.417115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.417115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.132108 (E_RNA) where: Base-Base interactions energy: -450.207 where: short stacking energy: -173.375 Base-Backbone interact. energy: 0.793 local terms energy: -191.718155 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -54.387 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -576.638936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955782 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.685 local terms energy: -198.661993 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -570.395712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114329 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -166.964 Base-Backbone interact. energy: -1.314 local terms energy: -175.149119 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -46.663 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -556.372326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332851 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.339 local terms energy: -173.847563 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.379479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347263 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.113 local terms energy: -182.983076 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -52.606 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: 253 Temperature: 1.150000 Total energy: -532.683700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.960790 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -153.816 Base-Backbone interact. energy: -1.195 local terms energy: -165.177138 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -44.401 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -524.713869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.713869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783392 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.714 local terms energy: -179.771890 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -499.720340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611793 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -150.729 Base-Backbone interact. energy: 0.452 local terms energy: -150.984981 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -40.792 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -450.294048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.477342 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -125.156 Base-Backbone interact. energy: -1.369 local terms energy: -144.960467 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -407.401868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.278358 (E_RNA) where: Base-Base interactions energy: -266.241 where: short stacking energy: -114.379 Base-Backbone interact. energy: -1.488 local terms energy: -140.548816 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -641.866196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.232074 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.945 local terms energy: -194.402170 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -592.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093260 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -187.370 Base-Backbone interact. energy: 0.278 local terms energy: -178.975468 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -562.472167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662570 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.415 local terms energy: -177.912411 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.793 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -561.572934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949704 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.706 local terms energy: -186.746977 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -531.498159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530410 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -153.667 Base-Backbone interact. energy: 0.395 local terms energy: -169.050348 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -536.763851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091701 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.436 local terms energy: -170.574148 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -492.230256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841159 (E_RNA) where: Base-Base interactions energy: -321.057 where: short stacking energy: -125.513 Base-Backbone interact. energy: 0.022 local terms energy: -171.806061 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -45.780 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -464.542500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.542500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458635 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.355 local terms energy: -157.571952 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -427.982845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.982845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.160916 (E_RNA) where: Base-Base interactions energy: -289.607 where: short stacking energy: -119.401 Base-Backbone interact. energy: -1.534 local terms energy: -137.019541 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -29.924 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -426.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.651269 (E_RNA) where: Base-Base interactions energy: -284.961 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.210 local terms energy: -142.480293 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -28.942 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -629.706693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.706693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.228789 (E_RNA) where: Base-Base interactions energy: -448.358 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.486 local terms energy: -181.385122 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -46.286 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -590.647187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580496 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.623 local terms energy: -180.491300 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -566.962054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017504 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.682 local terms energy: -187.134171 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -46.445 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -526.797524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304996 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.186 local terms energy: -169.229769 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -41.524 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -543.695207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.695207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331807 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -161.085 Base-Backbone interact. energy: 0.957 local terms energy: -172.228874 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -490.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928327 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -138.977 Base-Backbone interact. energy: 2.046 local terms energy: -158.482870 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -40.310 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -508.837443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142406 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.192 local terms energy: -157.030039 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -454.615120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.615120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.905877 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.196 local terms energy: -157.257796 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -440.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.202738 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.165 local terms energy: -149.033143 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -39.721 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -421.909828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.909828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.567723 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -117.728 Base-Backbone interact. energy: 3.092 local terms energy: -133.419344 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -33.793 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -635.336906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.336906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.198907 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -185.968 Base-Backbone interact. energy: 1.553 local terms energy: -200.050230 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -55.876 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -609.626871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539325 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.705 local terms energy: -204.296854 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -560.168714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147109 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.408 local terms energy: -187.378294 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -51.832 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.584627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509121 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -168.049 Base-Backbone interact. energy: -1.222 local terms energy: -174.972351 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -528.226774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.787385 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.273 local terms energy: -187.690433 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -527.231912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366993 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -165.612 Base-Backbone interact. energy: 0.082 local terms energy: -169.948274 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -50.634 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -515.999219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.999219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868804 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -158.992 Base-Backbone interact. energy: -1.000 local terms energy: -158.737108 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -430.246135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.246135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.474851 (E_RNA) where: Base-Base interactions energy: -288.782 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.334 local terms energy: -141.358812 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -31.898 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -468.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612997 (E_RNA) where: Base-Base interactions energy: -310.172 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.331 local terms energy: -158.109672 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -36.185 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -429.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.181399 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.202 local terms energy: -145.326778 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -640.322484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.322484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.746257 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -184.040 Base-Backbone interact. energy: -0.556 local terms energy: -195.232492 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -51.825 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -587.457859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685007 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.035 local terms energy: -193.966903 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -578.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458022 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.502 local terms energy: -188.295831 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -52.018 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -558.593655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628000 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.076 local terms energy: -183.318642 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -556.809706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781864 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.183 local terms energy: -173.860453 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -532.429604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195806 (E_RNA) where: Base-Base interactions energy: -359.761 where: short stacking energy: -148.069 Base-Backbone interact. energy: 0.856 local terms energy: -174.290612 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -45.169 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -529.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217805 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -157.879 Base-Backbone interact. energy: -1.059 local terms energy: -168.855750 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -480.216518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.823133 (E_RNA) where: Base-Base interactions energy: -328.243 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.084 local terms energy: -152.496798 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.033 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -446.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.865300 (E_RNA) where: Base-Base interactions energy: -304.734 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.571 local terms energy: -143.702600 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -450.842409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.842409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.597175 (E_RNA) where: Base-Base interactions energy: -308.088 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.174 local terms energy: -144.335312 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -633.685534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.685534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.127181 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -178.494 Base-Backbone interact. energy: -0.318 local terms energy: -199.045646 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -591.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867400 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -182.520 Base-Backbone interact. energy: -1.455 local terms energy: -187.933468 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -57.762 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -574.840348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083978 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.386 local terms energy: -176.537870 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -50.610 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -555.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623592 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.498 local terms energy: -168.694468 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -534.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714978 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -145.704 Base-Backbone interact. energy: -1.028 local terms energy: -170.561657 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -41.799 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -526.734414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.446878 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.165 local terms energy: -168.642494 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -43.609 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -523.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168853 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.412 local terms energy: -167.524714 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -51.692 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -496.206685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196002 (E_RNA) where: Base-Base interactions energy: -328.929 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.096 local terms energy: -168.170948 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -44.371 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -468.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.064438 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -125.784 Base-Backbone interact. energy: 1.866 local terms energy: -165.675846 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -41.328 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -429.860226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.860226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.310787 (E_RNA) where: Base-Base interactions energy: -274.946 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.158 local terms energy: -155.206778 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -35.683 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -641.150269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.150269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.789606 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -183.387 Base-Backbone interact. energy: 0.581 local terms energy: -192.938227 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -51.978 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -586.811392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482218 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -185.746 Base-Backbone interact. energy: -0.004 local terms energy: -193.969974 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -56.822 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -577.338867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589007 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.119 local terms energy: -182.005403 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -556.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109766 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.681 local terms energy: -180.257750 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -535.800987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.723736 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -163.920 Base-Backbone interact. energy: 0.388 local terms energy: -174.421708 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -44.209 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -538.510577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914310 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -153.329 Base-Backbone interact. energy: 1.622 local terms energy: -169.527633 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -531.839863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.839863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843370 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -155.899 Base-Backbone interact. energy: 3.034 local terms energy: -171.996814 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -496.328265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800249 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -136.629 Base-Backbone interact. energy: -0.645 local terms energy: -171.708869 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -475.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684665 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.607 local terms energy: -153.422776 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -436.604854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.604854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030161 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -122.211 Base-Backbone interact. energy: 0.413 local terms energy: -140.386304 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -36.471 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -635.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.665524 (E_RNA) where: Base-Base interactions energy: -453.634 where: short stacking energy: -184.234 Base-Backbone interact. energy: 1.007 local terms energy: -184.039118 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.909946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173320 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.654 local terms energy: -181.988642 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897289 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.234 local terms energy: -186.780737 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -52.226 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: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -553.915916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582108 (E_RNA) where: Base-Base interactions energy: -367.792 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.314 local terms energy: -186.476263 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -52.530 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -540.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368236 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.232 local terms energy: -178.592047 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -497.403508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.403508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.566317 (E_RNA) where: Base-Base interactions energy: -340.519 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.387 local terms energy: -156.659620 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.501 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -525.920003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.920003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491341 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.293 local terms energy: -163.966518 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -451.586478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.586478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.946570 (E_RNA) where: Base-Base interactions energy: -297.094 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.125 local terms energy: -154.727512 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.533319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.533319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.815284 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.124 local terms energy: -162.131851 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -447.509477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872198 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.027 local terms energy: -133.791538 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -30.546 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -643.167452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.167452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.504712 (E_RNA) where: Base-Base interactions energy: -454.537 where: short stacking energy: -181.448 Base-Backbone interact. energy: -0.565 local terms energy: -189.402684 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -50.187 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -609.155709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124158 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -188.205 Base-Backbone interact. energy: -0.102 local terms energy: -191.164597 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -581.491124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457018 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.840 local terms energy: -173.905444 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -49.321 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -562.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986511 (E_RNA) where: Base-Base interactions energy: -384.181 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.209 local terms energy: -178.597092 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -54.406 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -539.636120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763775 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.567 local terms energy: -170.511064 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -500.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823662 (E_RNA) where: Base-Base interactions energy: -339.736 where: short stacking energy: -136.888 Base-Backbone interact. energy: 0.352 local terms energy: -162.440183 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.242 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -499.660143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573580 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.202 local terms energy: -152.542365 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -491.781396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498225 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.042 local terms energy: -151.163073 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -46.244 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -455.193616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.946798 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -140.195 Base-Backbone interact. energy: -1.142 local terms energy: -154.772222 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -41.176 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -418.812296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.812296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.164284 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -109.567 Base-Backbone interact. energy: 0.541 local terms energy: -158.120676 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -37.299 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -643.072556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.072556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.355693 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -174.514 Base-Backbone interact. energy: -1.067 local terms energy: -200.510057 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -52.110 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988944 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -186.568 Base-Backbone interact. energy: -0.126 local terms energy: -189.830115 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -57.562 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: 262 Temperature: 1.000000 Total energy: -554.806663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468470 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.385 local terms energy: -195.110971 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -560.756411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375623 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -154.424 Base-Backbone interact. energy: 0.927 local terms energy: -180.254765 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -547.212749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638354 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.141 local terms energy: -183.249462 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -526.042658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783831 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.570 local terms energy: -158.577805 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.026 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -494.077095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636662 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.700 local terms energy: -165.434160 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -498.376863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954931 (E_RNA) where: Base-Base interactions energy: -342.118 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.382 local terms energy: -156.455071 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -451.462339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.627803 (E_RNA) where: Base-Base interactions energy: -313.557 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.825 local terms energy: -138.245938 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -424.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.558241 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.404 local terms energy: -132.385321 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.411 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -652.400109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.400109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.304389 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -176.311 Base-Backbone interact. energy: 0.057 local terms energy: -198.542415 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -576.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135046 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -175.592 Base-Backbone interact. energy: 0.162 local terms energy: -187.142030 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -50.066 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.139012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900719 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.012 local terms energy: -191.060224 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -53.934 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -554.604588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152387 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.418 local terms energy: -176.199122 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -560.616694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239134 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.158 local terms energy: -184.746876 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -51.907 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -518.742783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071694 (E_RNA) where: Base-Base interactions energy: -360.442 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.404 local terms energy: -158.226020 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -503.068275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537458 (E_RNA) where: Base-Base interactions energy: -336.292 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.741 local terms energy: -166.504865 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -482.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.096769 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.291 local terms energy: -164.701887 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -480.740613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.004551 (E_RNA) where: Base-Base interactions energy: -317.578 where: short stacking energy: -125.612 Base-Backbone interact. energy: -0.270 local terms energy: -164.156347 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -434.626319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.626319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.819621 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -114.155 Base-Backbone interact. energy: -2.601 local terms energy: -147.054938 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -30.334 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -625.017272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.770820 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.706 local terms energy: -180.323590 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -590.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170877 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.567 local terms energy: -186.504718 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -576.738782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.738782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338960 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.971 local terms energy: -178.763453 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -56.078 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -567.179379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640381 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -160.986 Base-Backbone interact. energy: 1.245 local terms energy: -200.705220 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -54.412 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -554.065746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565006 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.579 local terms energy: -173.290884 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -50.575 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -516.154998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219755 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -148.039 Base-Backbone interact. energy: 0.173 local terms energy: -166.174195 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -505.858606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.452556 (E_RNA) where: Base-Base interactions energy: -346.274 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.931 local terms energy: -160.247368 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.464653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126853 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.381 local terms energy: -167.097957 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -422.859404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.859404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.188206 (E_RNA) where: Base-Base interactions energy: -275.366 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.215 local terms energy: -150.606853 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -460.676249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.713132 (E_RNA) where: Base-Base interactions energy: -317.079 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.496 local terms energy: -144.138616 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -644.432410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.432410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.354074 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -172.014 Base-Backbone interact. energy: -1.698 local terms energy: -194.776045 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.653 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.502751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491045 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.831 local terms energy: -190.979351 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -578.034517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.034517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968593 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.101 local terms energy: -187.907286 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -564.346422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.984000 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -159.170 Base-Backbone interact. energy: -1.104 local terms energy: -182.868476 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -48.356 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -545.851479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.851479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357719 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.244 local terms energy: -175.976063 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -52.488 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -506.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354409 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.291 local terms energy: -165.578245 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -512.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415510 (E_RNA) where: Base-Base interactions energy: -348.389 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.454 local terms energy: -164.572404 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -510.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366925 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.670 local terms energy: -183.839907 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.197 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -439.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627620 (E_RNA) where: Base-Base interactions energy: -283.553 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.419 local terms energy: -160.655072 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 4.832 (S_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: 265 Temperature: 1.350000 Total energy: -392.520751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024829 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -109.690 Base-Backbone interact. energy: 1.236 local terms energy: -123.292294 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.686 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -634.106094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.106094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.795798 (E_RNA) where: Base-Base interactions energy: -448.805 where: short stacking energy: -175.031 Base-Backbone interact. energy: 0.512 local terms energy: -186.502284 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -52.831 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -584.475902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077698 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.428 local terms energy: -183.202367 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -45.874 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -573.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408282 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.082 local terms energy: -179.603999 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -51.603 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: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -571.220262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437100 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -161.279 Base-Backbone interact. energy: 0.885 local terms energy: -180.929236 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -538.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361289 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -147.666 Base-Backbone interact. energy: 0.086 local terms energy: -162.045106 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -529.327921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.526549 (E_RNA) where: Base-Base interactions energy: -354.915 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.164 local terms energy: -174.447399 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.310 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -513.668537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713655 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.098 local terms energy: -159.808695 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -510.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.658754 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.200 local terms energy: -157.983519 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -442.745399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.745399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.542322 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.384 local terms energy: -148.346236 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -418.481761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.481761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.486387 (E_RNA) where: Base-Base interactions energy: -272.633 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.502 local terms energy: -146.351420 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -652.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402744 (E_RNA) where: Base-Base interactions energy: -465.172 where: short stacking energy: -182.908 Base-Backbone interact. energy: -0.598 local terms energy: -187.633115 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -55.972 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -587.447942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795340 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.586 local terms energy: -187.400110 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -51.838 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -572.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410665 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.878 local terms energy: -188.161749 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -561.131693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991958 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.665 local terms energy: -171.083993 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -49.540 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -537.871321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199485 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.521 local terms energy: -166.952371 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -527.781122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.076759 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -149.571 Base-Backbone interact. energy: -1.099 local terms energy: -171.255853 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.040 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -531.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143994 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.134 local terms energy: -170.277640 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -44.174 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -500.721851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227743 (E_RNA) where: Base-Base interactions energy: -337.870 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.532 local terms energy: -163.888968 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -479.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825559 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.375 local terms energy: -148.635520 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.963 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -393.915379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.915379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.120560 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.676 local terms energy: -127.719361 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -23.686 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -643.121853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697777 (E_RNA) where: Base-Base interactions energy: -450.748 where: short stacking energy: -182.330 Base-Backbone interact. energy: 0.897 local terms energy: -193.846882 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -583.813209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441547 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.666 local terms energy: -174.143250 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -46.047 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -585.992724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506564 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -162.047 Base-Backbone interact. energy: 0.967 local terms energy: -176.043708 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.069 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -568.440101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778318 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.105 local terms energy: -200.006937 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -548.479972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635577 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.546 local terms energy: -185.973647 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -514.909053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.909053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861116 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.439 local terms energy: -157.762222 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -35.334 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -535.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.143579 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -154.894 Base-Backbone interact. energy: 1.991 local terms energy: -167.099630 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -511.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.639789 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.705 local terms energy: -172.339718 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -464.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.087339 (E_RNA) where: Base-Base interactions energy: -321.443 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.580 local terms energy: -143.064054 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -415.808960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.808960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.396211 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -112.438 Base-Backbone interact. energy: 4.429 local terms energy: -154.533904 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -28.478 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -651.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.014636 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -187.182 Base-Backbone interact. energy: -1.948 local terms energy: -200.324069 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -578.852710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478769 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -166.307 Base-Backbone interact. energy: 0.218 local terms energy: -185.886904 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.525 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -574.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108776 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.118 local terms energy: -186.316898 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.223 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -560.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656151 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.593 local terms energy: -172.533136 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -545.613039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812973 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -154.937 Base-Backbone interact. energy: 0.028 local terms energy: -185.529129 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -500.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358991 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.725 local terms energy: -164.975808 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -483.527766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108279 (E_RNA) where: Base-Base interactions energy: -340.945 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.619 local terms energy: -142.544905 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -32.749 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -470.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308356 (E_RNA) where: Base-Base interactions energy: -305.732 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.538 local terms energy: -165.038486 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -33.710 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -489.672906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541019 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -142.174 Base-Backbone interact. energy: -1.131 local terms energy: -146.475766 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.739 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -413.189226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.189226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.898831 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -116.692 Base-Backbone interact. energy: 1.583 local terms energy: -134.172944 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -636.765985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.765985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.065360 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -175.664 Base-Backbone interact. energy: 0.053 local terms energy: -203.752653 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297820 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -158.974 Base-Backbone interact. energy: 1.154 local terms energy: -185.849913 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -573.745188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926804 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.761 local terms energy: -187.460913 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -55.595 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -584.761628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499550 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.962 local terms energy: -186.433721 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -520.452190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093685 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.337 local terms energy: -174.910166 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -44.130 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -534.375187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093709 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.053 local terms energy: -174.208602 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -505.512634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871609 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -141.286 Base-Backbone interact. energy: 0.275 local terms energy: -158.762694 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.674 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -475.937601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.937601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.609146 (E_RNA) where: Base-Base interactions energy: -312.673 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.997 local terms energy: -162.939299 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -36.200 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: 270 Temperature: 1.300000 Total energy: -491.192808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.192808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131642 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -147.572 Base-Backbone interact. energy: 1.720 local terms energy: -154.103321 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -430.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.628240 (E_RNA) where: Base-Base interactions energy: -282.024 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.844 local terms energy: -148.760660 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -641.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680866 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.649 local terms energy: -202.160883 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -585.599904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999267 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.115 local terms energy: -199.409341 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -56.853 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -567.196801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350756 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.681 local terms energy: -199.066346 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -567.071416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482430 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.086 local terms energy: -185.253146 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -55.161 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -523.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.295209 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -160.079 Base-Backbone interact. energy: 0.773 local terms energy: -179.789560 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -47.272 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -517.779333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.779333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925371 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.361 local terms energy: -168.308091 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -526.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518383 (E_RNA) where: Base-Base interactions energy: -359.095 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.293 local terms energy: -168.131345 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -465.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.800400 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -130.265 Base-Backbone interact. energy: -1.146 local terms energy: -145.338590 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -449.490575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.490575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.282752 (E_RNA) where: Base-Base interactions energy: -305.141 where: short stacking energy: -129.225 Base-Backbone interact. energy: 0.044 local terms energy: -145.186421 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -440.941265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.941265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898913 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.243 local terms energy: -129.182062 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.958 (S_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: 272 Temperature: 0.900000 Total energy: -633.735405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.735405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.196267 (E_RNA) where: Base-Base interactions energy: -456.181 where: short stacking energy: -176.822 Base-Backbone interact. energy: -0.648 local terms energy: -177.366825 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.971 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -600.418770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762476 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -181.261 Base-Backbone interact. energy: -1.935 local terms energy: -184.874354 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.991 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -568.578589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395756 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.092 local terms energy: -184.356105 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -565.066728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522185 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.019 local terms energy: -178.117470 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -52.387 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -504.588605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872239 (E_RNA) where: Base-Base interactions energy: -344.768 where: short stacking energy: -140.861 Base-Backbone interact. energy: 1.345 local terms energy: -161.449143 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -40.299 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -513.905519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.905519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981655 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.474 local terms energy: -162.510087 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.208679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.208679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.333247 (E_RNA) where: Base-Base interactions energy: -327.662 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.573 local terms energy: -159.098156 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -481.794990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.794990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.503735 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -125.079 Base-Backbone interact. energy: 0.508 local terms energy: -174.541054 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -449.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.325403 (E_RNA) where: Base-Base interactions energy: -299.992 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.261 local terms energy: -150.072704 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -419.998802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.998802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400329 (E_RNA) where: Base-Base interactions energy: -284.517 where: short stacking energy: -120.169 Base-Backbone interact. energy: 4.043 local terms energy: -139.926508 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -617.593934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.593934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060644 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.161 local terms energy: -192.220612 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -53.817 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -568.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293394 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -163.542 Base-Backbone interact. energy: -1.009 local terms energy: -173.934587 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -577.440615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028952 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.859 local terms energy: -187.362729 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -563.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850545 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.244 local terms energy: -184.728050 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -512.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691505 (E_RNA) where: Base-Base interactions energy: -337.162 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.655 local terms energy: -174.874855 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -43.028 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -523.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373911 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.445 local terms energy: -161.736417 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.455 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -461.777444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.777444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.137203 (E_RNA) where: Base-Base interactions energy: -306.836 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.206 local terms energy: -155.094955 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -40.622 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -463.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.981722 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.640 local terms energy: -154.606643 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -453.722657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.351836 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.922 local terms energy: -154.294816 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.625 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -413.305908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.305908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.190408 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.286 local terms energy: -145.939964 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -643.840765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.840765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.042758 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -184.871 Base-Backbone interact. energy: -0.692 local terms energy: -194.396514 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -577.949975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969745 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.250 local terms energy: -182.984559 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -567.973138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745970 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.189 local terms energy: -172.424771 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -558.481735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650554 (E_RNA) where: Base-Base interactions energy: -363.848 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.173 local terms energy: -194.629938 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -55.154 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -541.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999024 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.559 local terms energy: -170.030370 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -516.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583649 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -146.894 Base-Backbone interact. energy: 1.048 local terms energy: -172.733394 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.558 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -479.204119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488742 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.974 local terms energy: -161.114156 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -34.818 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -443.887007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.887007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.902900 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.876 local terms energy: -147.866081 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -442.509443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.509443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420985 (E_RNA) where: Base-Base interactions energy: -290.145 where: short stacking energy: -110.226 Base-Backbone interact. energy: -0.969 local terms energy: -152.307273 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -451.100944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.474326 (E_RNA) where: Base-Base interactions energy: -294.328 where: short stacking energy: -125.296 Base-Backbone interact. energy: -1.294 local terms energy: -155.852553 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.676 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -657.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.368583 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -183.161 Base-Backbone interact. energy: 1.507 local terms energy: -211.473253 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.523809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819318 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.174 local terms energy: -183.709670 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -47.210 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -584.583839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428941 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.450 local terms energy: -191.095996 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -561.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.132391 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.548 local terms energy: -179.651519 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -544.367059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821659 (E_RNA) where: Base-Base interactions energy: -367.105 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.631 local terms energy: -177.085854 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -522.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824210 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.016 local terms energy: -170.814654 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -489.413011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482753 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -137.563 Base-Backbone interact. energy: -1.071 local terms energy: -165.518443 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -452.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.616351 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.521 local terms energy: -152.615462 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -459.439383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.907826 (E_RNA) where: Base-Base interactions energy: -323.056 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.064 local terms energy: -136.787321 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -40.517 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -451.904947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.798340 (E_RNA) where: Base-Base interactions energy: -312.775 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.390 local terms energy: -139.633289 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -643.869449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668262 (E_RNA) where: Base-Base interactions energy: -457.291 where: short stacking energy: -176.677 Base-Backbone interact. energy: 3.896 local terms energy: -191.273670 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -576.468394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402310 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.111 local terms energy: -179.741557 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -573.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437308 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -171.127 Base-Backbone interact. energy: -1.072 local terms energy: -169.833541 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.884 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: 276 Temperature: 1.050000 Total energy: -556.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525741 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.053 local terms energy: -167.953089 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -517.582347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674196 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.468 local terms energy: -162.014084 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -525.442509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828220 (E_RNA) where: Base-Base interactions energy: -348.293 where: short stacking energy: -145.808 Base-Backbone interact. energy: -1.408 local terms energy: -176.127668 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -52.176 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -484.041417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.041417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237888 (E_RNA) where: Base-Base interactions energy: -322.403 where: short stacking energy: -129.156 Base-Backbone interact. energy: 1.385 local terms energy: -164.219952 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -489.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619808 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.561 local terms energy: -161.572903 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -44.261 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -436.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.303759 (E_RNA) where: Base-Base interactions energy: -280.299 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.239 local terms energy: -157.766306 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -430.115165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.115165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814245 (E_RNA) where: Base-Base interactions energy: -271.533 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.566 local terms energy: -158.714895 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -645.950959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.950959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.902513 (E_RNA) where: Base-Base interactions energy: -454.656 where: short stacking energy: -171.200 Base-Backbone interact. energy: 1.316 local terms energy: -193.561880 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -54.651 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -592.383672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796558 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -185.768 Base-Backbone interact. energy: -0.091 local terms energy: -182.998909 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -565.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674670 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.502 local terms energy: -174.415248 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -51.455 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -554.801155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422713 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.269 local terms energy: -189.545910 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -527.744691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626931 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.866 local terms energy: -160.954246 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -525.313095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.313095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.565924 (E_RNA) where: Base-Base interactions energy: -365.819 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.365 local terms energy: -160.382115 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -484.489846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.489846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308827 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -135.790 Base-Backbone interact. energy: 2.621 local terms energy: -160.870953 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -40.583 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -487.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.374070 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -132.861 Base-Backbone interact. energy: -1.118 local terms energy: -162.022382 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -45.575 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -417.396254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.396254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773365 (E_RNA) where: Base-Base interactions energy: -263.559 where: short stacking energy: -101.806 Base-Backbone interact. energy: -1.672 local terms energy: -153.542563 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -412.457061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.457061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.760189 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.729 local terms energy: -145.991249 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -34.882 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -646.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.099170 (E_RNA) where: Base-Base interactions energy: -451.725 where: short stacking energy: -183.482 Base-Backbone interact. energy: 2.904 local terms energy: -198.277843 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -612.878966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.989076 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -194.302 Base-Backbone interact. energy: 1.431 local terms energy: -199.673516 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -60.028 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -565.887916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434829 (E_RNA) where: Base-Base interactions energy: -374.754 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.932 local terms energy: -190.749385 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -52.074 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -556.837215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211881 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -171.955 Base-Backbone interact. energy: 0.664 local terms energy: -185.324771 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -52.797 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: 278 Temperature: 1.100000 Total energy: -518.891174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754603 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.022 local terms energy: -173.426140 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -526.665652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.665652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.459367 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.071 local terms energy: -179.775955 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -478.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368086 (E_RNA) where: Base-Base interactions energy: -325.217 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.259 local terms energy: -152.891692 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -32.977 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -469.238856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.338760 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.965 local terms energy: -142.617493 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -462.129107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.129107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.280125 (E_RNA) where: Base-Base interactions energy: -304.425 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.269 local terms energy: -159.586594 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -432.080642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.080642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930015 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.830 local terms energy: -152.825876 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -640.923425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.923425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.699716 (E_RNA) where: Base-Base interactions energy: -452.702 where: short stacking energy: -168.028 Base-Backbone interact. energy: 0.709 local terms energy: -189.706962 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.757 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.152689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145466 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.781 local terms energy: -192.873985 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -55.009 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.012789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282452 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.376 local terms energy: -180.690979 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -572.825776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300396 (E_RNA) where: Base-Base interactions energy: -378.304 where: short stacking energy: -168.618 Base-Backbone interact. energy: 1.544 local terms energy: -196.540080 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -533.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291466 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.440 local terms energy: -174.701541 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -462.658123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.456254 (E_RNA) where: Base-Base interactions energy: -314.820 where: short stacking energy: -134.243 Base-Backbone interact. energy: 0.108 local terms energy: -148.744526 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -525.532318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601225 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -145.140 Base-Backbone interact. energy: 2.055 local terms energy: -170.665650 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -491.356617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.356617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910692 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.401 local terms energy: -157.321782 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -481.180259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542240 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -127.673 Base-Backbone interact. energy: -1.090 local terms energy: -158.838965 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.881 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -418.917070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.917070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.548351 (E_RNA) where: Base-Base interactions energy: -275.898 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.771 local terms energy: -142.879490 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -31.715 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -634.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.295041 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -168.776 Base-Backbone interact. energy: -1.102 local terms energy: -186.864551 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -595.135793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.135793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741602 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -176.371 Base-Backbone interact. energy: -0.643 local terms energy: -192.024331 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -55.244 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.034600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482151 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.266 local terms energy: -194.672549 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -55.497 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -566.856274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989388 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.296 local terms energy: -182.222464 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -531.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755533 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.347 local terms energy: -175.202740 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -465.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.316428 (E_RNA) where: Base-Base interactions energy: -317.937 where: short stacking energy: -134.273 Base-Backbone interact. energy: -1.065 local terms energy: -147.314903 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -37.202 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -526.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.885840 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -145.442 Base-Backbone interact. energy: 1.226 local terms energy: -170.706525 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -475.574207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.842824 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.662 local terms energy: -163.126187 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.358 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -434.166747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.166747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.271575 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.602 local terms energy: -136.930661 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -468.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.292485 (E_RNA) where: Base-Base interactions energy: -318.598 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.115 local terms energy: -150.578757 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -43.742 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -632.143928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.143928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.165164 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -178.065 Base-Backbone interact. energy: -0.492 local terms energy: -197.073759 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -581.980666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961484 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.836 local terms energy: -184.608945 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -571.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198326 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.430 local terms energy: -191.337137 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -566.857694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694747 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -166.607 Base-Backbone interact. energy: 1.288 local terms energy: -181.457946 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -58.251 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -519.530085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709530 (E_RNA) where: Base-Base interactions energy: -348.980 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.162 local terms energy: -171.567075 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -499.230569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.513641 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.189 local terms energy: -152.478870 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -543.636594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735069 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -153.004 Base-Backbone interact. energy: 0.478 local terms energy: -180.606162 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -45.844 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -483.211750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152463 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.958 local terms energy: -151.994772 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -469.682073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.682073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.750894 (E_RNA) where: Base-Base interactions energy: -321.856 where: short stacking energy: -134.629 Base-Backbone interact. energy: 0.562 local terms energy: -148.457047 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -40.525 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -452.226363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.226363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.574038 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.051 local terms energy: -152.579293 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -32.456 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -627.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.303208 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.973 local terms energy: -201.406175 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -52.047 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -589.808284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735103 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.391 local terms energy: -189.068163 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -571.492068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869483 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.263 local terms energy: -181.918584 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -559.856033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455085 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -159.489 Base-Backbone interact. energy: 1.442 local terms energy: -176.668955 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -50.678 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -519.932580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419564 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.381 local terms energy: -163.342548 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.044 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -522.535572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.466273 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.743 local terms energy: -167.013036 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -478.228566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.228566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882943 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -130.217 Base-Backbone interact. energy: -1.090 local terms energy: -173.938061 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -40.209 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -472.912474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.920709 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -130.136 Base-Backbone interact. energy: 0.670 local terms energy: -156.210704 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -416.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.119161 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.551 local terms energy: -155.886887 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -29.037 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: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -424.526616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898449 (E_RNA) where: Base-Base interactions energy: -279.834 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.175 local terms energy: -144.889296 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -628.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.885862 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.432 local terms energy: -186.779386 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -585.522003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770110 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.309 local terms energy: -185.369117 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.649441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.649441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010709 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.273 local terms energy: -178.346704 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -566.142794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571481 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.052 local terms energy: -182.258698 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -537.271565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.757128 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -149.326 Base-Backbone interact. energy: 0.005 local terms energy: -177.997402 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -528.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.249637 (E_RNA) where: Base-Base interactions energy: -352.561 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.533 local terms energy: -176.155552 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -501.899138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.899138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063647 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.465 local terms energy: -169.591106 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -44.101 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: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -464.738972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.395251 (E_RNA) where: Base-Base interactions energy: -320.078 where: short stacking energy: -137.379 Base-Backbone interact. energy: -1.307 local terms energy: -145.010385 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -449.677194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.253710 (E_RNA) where: Base-Base interactions energy: -297.563 where: short stacking energy: -112.938 Base-Backbone interact. energy: 0.189 local terms energy: -152.879957 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -413.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.134473 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.262 local terms energy: -152.123238 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -31.964 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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -630.497831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.497831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.929118 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -180.374 Base-Backbone interact. energy: -1.044 local terms energy: -194.489356 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -588.736213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472592 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.044 local terms energy: -200.437705 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -570.655715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205417 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.220 local terms energy: -192.727478 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -516.093634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170941 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -156.857 Base-Backbone interact. energy: 1.209 local terms energy: -172.904052 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -542.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005979 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.397 local terms energy: -173.276806 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -542.273202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852937 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.351 local terms energy: -188.102200 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -530.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919438 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.869 local terms energy: -162.115768 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -446.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.117874 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.692 local terms energy: -133.878511 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -29.969 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -401.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.058493 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.022 local terms energy: -147.274035 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -28.231 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -452.941629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.886474 (E_RNA) where: Base-Base interactions energy: -290.899 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.448 local terms energy: -162.539707 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -651.265585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.265585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.063088 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -184.654 Base-Backbone interact. energy: -2.991 local terms energy: -202.843672 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -55.492 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -595.570194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632041 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.693 local terms energy: -206.766145 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -563.717073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124473 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.908 local terms energy: -179.883436 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571726 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.112 local terms energy: -172.946056 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -511.095298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.618263 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.417 local terms energy: -177.237337 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.550561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525479 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.105 local terms energy: -178.187109 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -520.602668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.300861 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.677 local terms energy: -167.901960 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -42.812 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -450.927334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206872 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.558 local terms energy: -151.852635 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -35.357 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -419.508059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.508059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761832 (E_RNA) where: Base-Base interactions energy: -289.413 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.682 local terms energy: -129.666516 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -31.625 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: 285 Temperature: 1.350000 Total energy: -457.942960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684679 (E_RNA) where: Base-Base interactions energy: -301.685 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.222 local terms energy: -156.777463 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -28.432 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -639.106401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.363999 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -184.752 Base-Backbone interact. energy: -0.510 local terms energy: -195.174345 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.138 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.618676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.926829 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -177.885 Base-Backbone interact. energy: -0.551 local terms energy: -190.262329 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -565.239329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820401 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.122 local terms energy: -176.542643 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -543.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020221 (E_RNA) where: Base-Base interactions energy: -362.742 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.167 local terms energy: -182.110684 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -545.237566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185879 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.402 local terms energy: -175.913924 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -54.201 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -526.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903224 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.369 local terms energy: -161.741815 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.697 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -477.197168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.231985 (E_RNA) where: Base-Base interactions energy: -322.989 where: short stacking energy: -130.575 Base-Backbone interact. energy: -0.467 local terms energy: -153.775286 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -40.065 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -452.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547570 (E_RNA) where: Base-Base interactions energy: -300.406 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.354 local terms energy: -152.787964 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -445.762648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.762648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.159185 (E_RNA) where: Base-Base interactions energy: -307.153 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.291 local terms energy: -138.715854 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -34.834 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -405.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072258 (E_RNA) where: Base-Base interactions energy: -273.413 where: short stacking energy: -102.752 Base-Backbone interact. energy: 1.095 local terms energy: -133.755117 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -23.807 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -644.553097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.553097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286940 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -178.934 Base-Backbone interact. energy: -1.088 local terms energy: -193.626100 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -53.659 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710835 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -173.423 Base-Backbone interact. energy: 1.511 local terms energy: -192.478103 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -52.532 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -579.727310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756631 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.509 local terms energy: -180.956547 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -563.231054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676906 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.229 local terms energy: -172.288611 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -527.959178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074343 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.261 local terms energy: -175.174741 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.076 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -529.154543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.154543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246162 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.057 local terms energy: -178.725468 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -512.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795990 (E_RNA) where: Base-Base interactions energy: -343.613 where: short stacking energy: -151.520 Base-Backbone interact. energy: -1.155 local terms energy: -168.027614 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -472.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.283697 (E_RNA) where: Base-Base interactions energy: -315.491 where: short stacking energy: -138.946 Base-Backbone interact. energy: 0.147 local terms energy: -156.939912 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.484 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -458.386681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.543933 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -132.973 Base-Backbone interact. energy: 0.246 local terms energy: -144.006224 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -424.004493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.004493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.577461 (E_RNA) where: Base-Base interactions energy: -278.829 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.393 local terms energy: -145.355301 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -25.680 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -646.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.935432 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -168.250 Base-Backbone interact. energy: 1.327 local terms energy: -210.681953 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -591.878473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454634 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.101 local terms energy: -179.992133 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -55.101 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.131697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926923 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -163.947 Base-Backbone interact. energy: 0.451 local terms energy: -189.704929 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -48.515 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -574.399765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230600 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.037 local terms energy: -177.349043 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -544.277921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780213 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.121 local terms energy: -183.348750 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -521.532360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.532360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.101528 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.163 local terms energy: -157.733133 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -47.652 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -482.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.824227 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.330 local terms energy: -152.216396 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -503.158460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.845819 (E_RNA) where: Base-Base interactions energy: -345.044 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.404 local terms energy: -158.397295 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -44.078 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -472.050989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.050989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.610650 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.083 local terms energy: -147.151683 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -430.108428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.108428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086890 (E_RNA) where: Base-Base interactions energy: -286.773 where: short stacking energy: -118.755 Base-Backbone interact. energy: 2.896 local terms energy: -147.210453 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -34.522 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -643.946705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.946705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668055 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.689 local terms energy: -199.184522 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -53.471 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -587.186998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761678 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.168 local terms energy: -181.141603 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -55.654 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -575.689605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794190 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.141 local terms energy: -185.377330 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -559.647705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426434 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.590 local terms energy: -192.055226 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -514.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713185 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.454 local terms energy: -170.302241 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -488.290035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490956 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.070 local terms energy: -153.183954 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -472.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.609423 (E_RNA) where: Base-Base interactions energy: -309.665 where: short stacking energy: -130.106 Base-Backbone interact. energy: 0.617 local terms energy: -163.562115 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -40.423 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -484.700987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744298 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.667 local terms energy: -151.203277 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -475.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510097 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.135 local terms energy: -162.713737 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -424.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726228 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.650 local terms energy: -145.657933 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -660.205721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.205721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.028375 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -181.851 Base-Backbone interact. energy: 1.759 local terms energy: -190.401511 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -585.366948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776279 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.170 local terms energy: -199.657645 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -574.767344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844560 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -170.570 Base-Backbone interact. energy: -1.007 local terms energy: -178.833297 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -50.883 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -566.102095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597058 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.873 local terms energy: -178.175999 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -54.877 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -540.250246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828589 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.424 local terms energy: -174.568549 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -516.056127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171411 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -142.490 Base-Backbone interact. energy: 0.740 local terms energy: -183.682163 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -500.457690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412269 (E_RNA) where: Base-Base interactions energy: -341.848 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.291 local terms energy: -159.272741 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -437.380354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.119248 (E_RNA) where: Base-Base interactions energy: -297.620 where: short stacking energy: -120.937 Base-Backbone interact. energy: -0.149 local terms energy: -140.350406 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -455.579130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.579130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756975 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -135.302 Base-Backbone interact. energy: 0.027 local terms energy: -147.484010 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -442.433420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.433420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.577496 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.151 local terms energy: -152.657719 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -630.458347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.458347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.273318 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -175.834 Base-Backbone interact. energy: 0.200 local terms energy: -195.586136 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -586.687705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592789 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -165.659 Base-Backbone interact. energy: -1.575 local terms energy: -198.452554 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -570.035784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410003 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -167.526 Base-Backbone interact. energy: 0.019 local terms energy: -181.902896 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -556.672192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311280 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.985 local terms energy: -160.709650 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -43.236 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -553.095524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136227 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -160.440 Base-Backbone interact. energy: 0.689 local terms energy: -180.154583 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.114 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -527.869088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658735 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.394 local terms energy: -167.673343 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.891 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -511.420780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301980 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.719 local terms energy: -161.479614 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -455.159533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381288 (E_RNA) where: Base-Base interactions energy: -312.447 where: short stacking energy: -122.157 Base-Backbone interact. energy: 0.417 local terms energy: -143.351935 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -457.894886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.362924 (E_RNA) where: Base-Base interactions energy: -315.180 where: short stacking energy: -124.607 Base-Backbone interact. energy: 2.264 local terms energy: -145.447138 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -33.146 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -432.218543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.769676 (E_RNA) where: Base-Base interactions energy: -286.231 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.083 local terms energy: -147.455268 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -638.978109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.978109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.720589 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -164.154 Base-Backbone interact. energy: -1.784 local terms energy: -198.619846 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -578.667164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862059 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.194 local terms energy: -185.402210 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -53.353 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -568.500426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667402 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -158.002 Base-Backbone interact. energy: 1.910 local terms energy: -180.495229 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -560.584419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290965 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.466 local terms energy: -184.273589 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -534.197329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.197329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319133 (E_RNA) where: Base-Base interactions energy: -356.143 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.200 local terms energy: -178.976709 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -537.221092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048612 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -146.582 Base-Backbone interact. energy: -1.333 local terms energy: -168.353394 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -485.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995149 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.238 local terms energy: -151.204383 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -36.231 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -466.883037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.883037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.542282 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.213 local terms energy: -150.628393 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.706 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -464.926607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.013310 (E_RNA) where: Base-Base interactions energy: -307.596 where: short stacking energy: -131.995 Base-Backbone interact. energy: 0.671 local terms energy: -159.088422 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -35.846 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -455.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.473191 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -130.566 Base-Backbone interact. energy: 1.080 local terms energy: -143.361230 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.714 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -640.762489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.762489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.739178 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -179.800 Base-Backbone interact. energy: -1.465 local terms energy: -203.654683 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.851088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488881 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.050 local terms energy: -195.807210 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -56.344 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -558.347237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831836 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.176 local terms energy: -175.543831 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -53.677 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -567.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887296 (E_RNA) where: Base-Base interactions energy: -379.245 where: short stacking energy: -166.866 Base-Backbone interact. energy: 0.819 local terms energy: -189.461253 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -55.034 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -511.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634287 (E_RNA) where: Base-Base interactions energy: -351.712 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.311 local terms energy: -160.611336 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -555.716956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503206 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.081 local terms energy: -186.188650 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -54.340 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: 293 Temperature: 1.200000 Total energy: -498.682594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017403 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.117 local terms energy: -158.972554 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -482.982013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425643 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -136.799 Base-Backbone interact. energy: 0.726 local terms energy: -147.414679 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -444.870430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.870430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329255 (E_RNA) where: Base-Base interactions energy: -311.230 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.794 local terms energy: -133.305315 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -32.906 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -441.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.334508 (E_RNA) where: Base-Base interactions energy: -298.112 where: short stacking energy: -121.810 Base-Backbone interact. energy: -1.544 local terms energy: -142.678122 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -648.160411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.160411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.618943 (E_RNA) where: Base-Base interactions energy: -459.566 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.027 local terms energy: -189.026350 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -52.719 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.524479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338332 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.584 local terms energy: -184.087134 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -570.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607806 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.317 local terms energy: -179.328345 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -52.680 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: 294 Temperature: 1.050000 Total energy: -554.068236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502387 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.080 local terms energy: -179.293403 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -529.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608876 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.073 local terms energy: -170.540982 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -530.973900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407592 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.042 local terms energy: -169.775120 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -45.371 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -498.166519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277724 (E_RNA) where: Base-Base interactions energy: -348.473 where: short stacking energy: -152.017 Base-Backbone interact. energy: 1.902 local terms energy: -152.706885 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -484.772505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.126617 (E_RNA) where: Base-Base interactions energy: -332.584 where: short stacking energy: -131.892 Base-Backbone interact. energy: 0.360 local terms energy: -153.902625 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -43.307 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -439.347735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.795597 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.639 local terms energy: -151.164634 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -439.462658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.750026 (E_RNA) where: Base-Base interactions energy: -284.967 where: short stacking energy: -121.022 Base-Backbone interact. energy: 1.043 local terms energy: -156.825688 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.197 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -641.739969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.739969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.739351 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -181.876 Base-Backbone interact. energy: -1.070 local terms energy: -200.161825 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780183 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -180.828 Base-Backbone interact. energy: -1.318 local terms energy: -201.128658 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -580.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502391 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.254 local terms energy: -179.827305 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -551.457502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305846 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.287 local terms energy: -178.994715 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -510.334982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.597861 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.558 local terms energy: -165.675476 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -515.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.977134 (E_RNA) where: Base-Base interactions energy: -342.484 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.913 local terms energy: -172.580135 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -46.010 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -504.281314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.281314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202315 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.252 local terms energy: -159.222282 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -477.597970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094911 (E_RNA) where: Base-Base interactions energy: -325.563 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.329 local terms energy: -153.202944 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -436.823905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.823905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.006785 (E_RNA) where: Base-Base interactions energy: -289.402 where: short stacking energy: -119.802 Base-Backbone interact. energy: -1.684 local terms energy: -145.921178 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.533 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -454.304226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.304226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555459 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.709 local terms energy: -153.382841 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -37.544 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -640.384105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.384105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.058007 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.519 local terms energy: -197.424125 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557830 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -181.612 Base-Backbone interact. energy: -0.205 local terms energy: -184.395245 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -574.573036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155300 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.663 local terms energy: -183.281235 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.452 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -543.448818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.448818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983157 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.743 local terms energy: -168.415377 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -546.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.120295 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -153.274 Base-Backbone interact. energy: 0.206 local terms energy: -171.130639 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.590 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -538.954436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364938 (E_RNA) where: Base-Base interactions energy: -367.881 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.091 local terms energy: -171.393202 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -529.544066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.544066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808437 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.439 local terms energy: -157.040551 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -461.430044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163945 (E_RNA) where: Base-Base interactions energy: -316.122 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.562 local terms energy: -145.480427 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -33.600 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -441.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620163 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.364 local terms energy: -147.337565 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -425.753228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178444 (E_RNA) where: Base-Base interactions energy: -296.126 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.397 local terms energy: -132.655228 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 3.425 (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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -634.171402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.940569 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -169.402 Base-Backbone interact. energy: -1.096 local terms energy: -193.608944 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -53.802 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -588.226447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523925 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.345 local terms energy: -181.072307 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -575.177457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709646 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -165.009 Base-Backbone interact. energy: 0.018 local terms energy: -190.964558 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -47.798 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -552.390164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865075 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.027 local terms energy: -182.398407 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -516.464501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341756 (E_RNA) where: Base-Base interactions energy: -344.504 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.580 local terms energy: -172.257489 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -557.442803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360380 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.647 local terms energy: -176.270668 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -503.114724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.114724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407122 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.416 local terms energy: -177.255402 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -50.323 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: 297 Temperature: 1.250000 Total energy: -473.129407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.129407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194314 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.454 local terms energy: -151.659040 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.098050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.950477 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.205 local terms energy: -159.748150 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -474.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.212320 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.003 local terms energy: -172.048345 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -641.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.177310 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -171.214 Base-Backbone interact. energy: -1.287 local terms energy: -190.871928 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.999 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.276657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033039 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.366 local terms energy: -195.860739 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -573.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481681 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -149.647 Base-Backbone interact. energy: -1.601 local terms energy: -187.312687 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -551.048814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.048814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677170 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.091 local terms energy: -162.914752 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -45.888 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -561.999289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128767 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.084 local terms energy: -171.348640 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -521.381052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.381052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082750 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -149.016 Base-Backbone interact. energy: 3.577 local terms energy: -176.522303 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -508.549751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272301 (E_RNA) where: Base-Base interactions energy: -352.278 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.646 local terms energy: -156.348672 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -473.358271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690783 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.768 local terms energy: -149.167847 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -510.460518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028700 (E_RNA) where: Base-Base interactions energy: -341.192 where: short stacking energy: -157.767 Base-Backbone interact. energy: 0.784 local terms energy: -170.621405 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -467.777967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.777967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.506991 (E_RNA) where: Base-Base interactions energy: -302.397 where: short stacking energy: -136.191 Base-Backbone interact. energy: -1.321 local terms energy: -164.789284 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -635.271703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.271703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.603504 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.394 local terms energy: -194.905049 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -590.968758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581675 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.425 local terms energy: -189.846154 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -577.894355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987975 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.617 local terms energy: -188.237918 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -566.080831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242195 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -157.782 Base-Backbone interact. energy: 0.283 local terms energy: -183.986218 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -542.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055859 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.412 local terms energy: -174.780370 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -514.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.005975 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -152.859 Base-Backbone interact. energy: 2.426 local terms energy: -158.762660 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -41.782 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -500.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.047636 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.004 local terms energy: -156.688157 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -493.118873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.498978 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.833 local terms energy: -154.967621 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -440.939746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.939746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.755111 (E_RNA) where: Base-Base interactions energy: -299.030 where: short stacking energy: -130.455 Base-Backbone interact. energy: 0.325 local terms energy: -143.050478 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -423.667399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.667399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.934248 (E_RNA) where: Base-Base interactions energy: -284.333 where: short stacking energy: -116.765 Base-Backbone interact. energy: 0.123 local terms energy: -139.723967 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -29.866 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -649.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.744976 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.655 local terms energy: -184.838834 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880551 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -167.680 Base-Backbone interact. energy: 1.056 local terms energy: -193.650783 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -53.575 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -580.849462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571961 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.120 local terms energy: -195.214764 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -55.695 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -574.421246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134165 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.322 local terms energy: -174.092010 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -547.079193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.079193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048950 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.571 local terms energy: -175.258021 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -550.442401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.442401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.720441 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.060 local terms energy: -177.221444 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -513.150197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.150197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508995 (E_RNA) where: Base-Base interactions energy: -340.818 where: short stacking energy: -136.331 Base-Backbone interact. energy: 0.062 local terms energy: -173.752213 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -450.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.575779 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -135.475 Base-Backbone interact. energy: 1.035 local terms energy: -146.240935 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -453.443356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.443356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.638259 (E_RNA) where: Base-Base interactions energy: -303.846 where: short stacking energy: -126.067 Base-Backbone interact. energy: 0.032 local terms energy: -149.823940 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -423.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.343853 (E_RNA) where: Base-Base interactions energy: -280.986 where: short stacking energy: -113.754 Base-Backbone interact. energy: 0.241 local terms energy: -143.598805 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -649.330718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.330718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.358552 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -189.057 Base-Backbone interact. energy: -1.747 local terms energy: -198.800656 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -63.491 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -589.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809180 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -157.265 Base-Backbone interact. energy: 0.435 local terms energy: -189.198891 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.205518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.205518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394112 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.080 local terms energy: -188.381262 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.223056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521665 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.114 local terms energy: -184.441425 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -54.408 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -543.303674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769351 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -162.824 Base-Backbone interact. energy: 0.365 local terms energy: -179.029310 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -520.657278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190093 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.345 local terms energy: -170.149400 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -40.390 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -509.546796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096229 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.180 local terms energy: -152.372615 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -44.466 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -504.544926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917504 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -151.430 Base-Backbone interact. energy: 1.917 local terms energy: -147.866940 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -454.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.878545 (E_RNA) where: Base-Base interactions energy: -310.517 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.760 local terms energy: -144.601369 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -429.062680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.062680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.336954 (E_RNA) where: Base-Base interactions energy: -304.045 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.281 local terms energy: -125.010642 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -640.683011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.683011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.327066 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -179.811 Base-Backbone interact. energy: 0.548 local terms energy: -193.936262 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -594.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285127 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -173.540 Base-Backbone interact. energy: -1.110 local terms energy: -193.409020 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -53.067 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: 302 Temperature: 1.000000 Total energy: -566.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859234 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -160.013 Base-Backbone interact. energy: -1.106 local terms energy: -199.975335 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -565.062926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482290 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.527 local terms energy: -184.599373 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -46.159 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -554.063422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993571 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -169.949 Base-Backbone interact. energy: 1.828 local terms energy: -175.397019 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -523.960985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577553 (E_RNA) where: Base-Base interactions energy: -359.131 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.267 local terms energy: -165.180348 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.516 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -530.265118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141774 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.273 local terms energy: -171.152143 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -50.294 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -487.120852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.120852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282124 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.674 local terms energy: -159.158475 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -43.157 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: 302 Temperature: 1.300000 Total energy: -486.670421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388543 (E_RNA) where: Base-Base interactions energy: -329.024 where: short stacking energy: -128.617 Base-Backbone interact. energy: -1.031 local terms energy: -157.333412 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -430.757079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.757079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.274829 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -127.861 Base-Backbone interact. energy: 1.453 local terms energy: -139.355397 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.290 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -649.456387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.456387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.597498 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -169.888 Base-Backbone interact. energy: -1.775 local terms energy: -190.266991 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -594.953750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637991 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -177.912 Base-Backbone interact. energy: -0.108 local terms energy: -196.548858 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -567.458179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839546 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -167.978 Base-Backbone interact. energy: 0.782 local terms energy: -192.516921 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -577.315352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047888 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.111 local terms energy: -190.807021 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -55.829 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -556.639992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622439 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -165.629 Base-Backbone interact. energy: 0.720 local terms energy: -173.729730 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -536.186805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905147 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.256 local terms energy: -173.336795 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -528.955942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.955942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181027 (E_RNA) where: Base-Base interactions energy: -351.020 where: short stacking energy: -149.581 Base-Backbone interact. energy: 1.206 local terms energy: -179.367954 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.514 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -457.110416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.110416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576560 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.361 local terms energy: -144.021590 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -463.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724367 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.433 local terms energy: -158.413716 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -442.017846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.572405 (E_RNA) where: Base-Base interactions energy: -296.258 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.179 local terms energy: -147.134753 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -643.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.908413 (E_RNA) where: Base-Base interactions energy: -460.070 where: short stacking energy: -170.979 Base-Backbone interact. energy: -1.189 local terms energy: -183.648841 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.447 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -581.708286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354925 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -169.805 Base-Backbone interact. energy: 2.467 local terms energy: -192.492140 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -52.055 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -564.756236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.756236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786843 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -161.798 Base-Backbone interact. energy: 0.520 local terms energy: -187.404454 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -570.065973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855149 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.615 local terms energy: -187.550840 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -53.596 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -554.306405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419570 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.355 local terms energy: -180.121943 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.228 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -537.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295005 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.172 local terms energy: -162.863423 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.955792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581660 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.875 local terms energy: -162.320071 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.074 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -483.630006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.710318 (E_RNA) where: Base-Base interactions energy: -326.409 where: short stacking energy: -125.875 Base-Backbone interact. energy: -1.143 local terms energy: -157.157755 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -491.845273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.845273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.180182 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.624 local terms energy: -170.558446 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -45.202 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -423.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560502 (E_RNA) where: Base-Base interactions energy: -286.615 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.891 local terms energy: -137.054954 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -645.449913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.449913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.690170 (E_RNA) where: Base-Base interactions energy: -456.832 where: short stacking energy: -179.809 Base-Backbone interact. energy: -1.080 local terms energy: -187.778121 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -51.135 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: 305 Temperature: 0.950000 Total energy: -584.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443625 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -171.044 Base-Backbone interact. energy: 0.210 local terms energy: -190.051192 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.038231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775993 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.480 local terms energy: -179.454751 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -565.005463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874713 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -165.611 Base-Backbone interact. energy: 0.991 local terms energy: -188.536210 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -561.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098986 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.239 local terms energy: -189.765392 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -529.322817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376797 (E_RNA) where: Base-Base interactions energy: -355.238 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.002 local terms energy: -175.140381 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -510.952278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974496 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -150.477 Base-Backbone interact. energy: -1.331 local terms energy: -167.125072 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -492.840455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.840455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.743614 (E_RNA) where: Base-Base interactions energy: -330.458 where: short stacking energy: -149.274 Base-Backbone interact. energy: 1.543 local terms energy: -164.828206 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -467.997517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.670217 (E_RNA) where: Base-Base interactions energy: -312.002 where: short stacking energy: -137.523 Base-Backbone interact. energy: 0.254 local terms energy: -156.921893 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.451 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -426.041513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.041513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.856672 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -104.482 Base-Backbone interact. energy: 0.327 local terms energy: -146.533402 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -644.234824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.234824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.952389 (E_RNA) where: Base-Base interactions energy: -463.679 where: short stacking energy: -179.967 Base-Backbone interact. energy: 0.156 local terms energy: -181.429051 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -577.259036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247332 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -163.850 Base-Backbone interact. energy: -1.101 local terms energy: -193.565446 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -560.860986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013538 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.893 local terms energy: -188.188274 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -592.850091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403854 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.672 local terms energy: -195.728172 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.799896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446311 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.463 local terms energy: -192.975663 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -58.528 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -517.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389027 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.055 local terms energy: -162.468371 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -50.755 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -538.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263266 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.189 local terms energy: -183.371816 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -482.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.701862 (E_RNA) where: Base-Base interactions energy: -329.630 where: short stacking energy: -135.271 Base-Backbone interact. energy: 0.016 local terms energy: -154.086927 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -38.577 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -488.180421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283272 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.815 local terms energy: -143.494833 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -443.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260957 (E_RNA) where: Base-Base interactions energy: -304.393 where: short stacking energy: -136.086 Base-Backbone interact. energy: 0.663 local terms energy: -140.530538 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -39.907 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -634.127040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.127040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.991723 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.326 local terms energy: -194.541548 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -579.678110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083409 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -166.160 Base-Backbone interact. energy: 1.539 local terms energy: -187.801000 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -565.105459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.105459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644023 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.160 local terms energy: -192.823415 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -52.010 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -575.156114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992300 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.163 local terms energy: -172.868706 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -532.296358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872081 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.497 local terms energy: -177.030149 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -52.402 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -552.656789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670928 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.853 local terms energy: -168.029821 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.011 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -460.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.863979 (E_RNA) where: Base-Base interactions energy: -313.378 where: short stacking energy: -133.578 Base-Backbone interact. energy: -1.265 local terms energy: -146.220560 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -35.607 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: 307 Temperature: 1.250000 Total energy: -492.041962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.041962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805195 (E_RNA) where: Base-Base interactions energy: -339.550 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.188 local terms energy: -153.067599 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -36.708 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -458.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211299 (E_RNA) where: Base-Base interactions energy: -310.602 where: short stacking energy: -128.844 Base-Backbone interact. energy: -1.531 local terms energy: -147.077797 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.657 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -447.593761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483274 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.242 local terms energy: -136.824859 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -636.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.539521 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -183.427 Base-Backbone interact. energy: -1.075 local terms energy: -188.225370 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -571.971175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409801 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.280 local terms energy: -184.201606 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.994 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -576.801695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418649 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -171.951 Base-Backbone interact. energy: 0.745 local terms energy: -184.664362 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -570.099332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217914 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.667 local terms energy: -180.493086 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -533.008332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.008332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924319 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.068 local terms energy: -178.273167 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -490.005131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638679 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -151.678 Base-Backbone interact. energy: -1.055 local terms energy: -166.312770 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -37.857 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -505.285851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.285851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562376 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.395 local terms energy: -161.825981 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -467.588618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.878582 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.302 local terms energy: -163.675666 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -461.528303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385715 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -144.604 Base-Backbone interact. energy: 1.003 local terms energy: -133.140446 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -437.584137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.584137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.339131 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -118.751 Base-Backbone interact. energy: -1.185 local terms energy: -157.651752 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -621.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.789554 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -176.407 Base-Backbone interact. energy: 6.354 local terms energy: -185.088965 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.704997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281770 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.097 local terms energy: -188.897467 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.485 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -573.561441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810848 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.100 local terms energy: -183.303017 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -559.461017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755221 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -167.643 Base-Backbone interact. energy: 0.041 local terms energy: -188.333600 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -530.885819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206520 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.129 local terms energy: -182.872918 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -516.700402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.700402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277352 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.191 local terms energy: -150.508756 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -45.220 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -492.508115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122994 (E_RNA) where: Base-Base interactions energy: -348.967 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.296 local terms energy: -143.860559 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -458.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354103 (E_RNA) where: Base-Base interactions energy: -299.382 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.027 local terms energy: -158.945405 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -446.940904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853886 (E_RNA) where: Base-Base interactions energy: -289.797 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.567 local terms energy: -157.489811 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -455.668209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.668209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.411725 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.648 local terms energy: -140.154630 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -33.153 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -633.389971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813619 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -173.734 Base-Backbone interact. energy: -2.003 local terms energy: -192.528820 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -608.326556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.326556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152941 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.458 local terms energy: -195.486759 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -55.366 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -578.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.732176 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.059 local terms energy: -192.103296 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -55.384 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -561.666335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125043 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.605 local terms energy: -182.944364 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -536.363508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269050 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.216 local terms energy: -179.685494 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -525.906316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.433118 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -144.735 Base-Backbone interact. energy: 0.376 local terms energy: -165.105050 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -44.908 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -464.413558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266545 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.513 local terms energy: -160.199041 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.335 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -507.658284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.781870 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.425 local terms energy: -143.015687 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -479.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776572 (E_RNA) where: Base-Base interactions energy: -320.101 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.335 local terms energy: -159.340949 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -404.317744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.317744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.420662 (E_RNA) where: Base-Base interactions energy: -273.075 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.302 local terms energy: -132.043514 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -634.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.173080 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -173.094 Base-Backbone interact. energy: -1.119 local terms energy: -197.581179 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498708 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -170.550 Base-Backbone interact. energy: -1.063 local terms energy: -193.983727 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.339360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506740 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.392 local terms energy: -195.667191 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -540.326879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523387 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.591 local terms energy: -173.531701 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.149 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -549.284649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637690 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.017 local terms energy: -170.486160 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -520.383690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.104547 (E_RNA) where: Base-Base interactions energy: -339.207 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.842 local terms energy: -181.055550 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -51.067 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -521.002335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.148482 (E_RNA) where: Base-Base interactions energy: -351.774 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.008 local terms energy: -171.366672 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -506.892724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581215 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -140.235 Base-Backbone interact. energy: 1.825 local terms energy: -160.465381 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -43.462 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -464.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922949 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.900 local terms energy: -138.659171 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -39.038 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -444.704262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.704262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971172 (E_RNA) where: Base-Base interactions energy: -305.279 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.715 local terms energy: -139.976937 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -644.239577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.239577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.991130 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -176.170 Base-Backbone interact. energy: -0.815 local terms energy: -198.146971 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -56.257 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.279567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364246 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.222 local terms energy: -197.182358 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -570.456150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094980 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.888 local terms energy: -184.448784 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -53.490 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -570.240241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932210 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -165.763 Base-Backbone interact. energy: 0.416 local terms energy: -184.746226 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -49.243 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -549.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238316 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.141 local terms energy: -184.924488 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -546.615454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048444 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.421 local terms energy: -177.645715 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -485.541582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108524 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -132.915 Base-Backbone interact. energy: 0.966 local terms energy: -158.332470 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.047 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -478.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.801289 (E_RNA) where: Base-Base interactions energy: -298.696 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.031 local terms energy: -180.074150 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -43.886 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -465.036073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.036073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772229 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -137.985 Base-Backbone interact. energy: 0.066 local terms energy: -160.434064 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -432.467339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.467339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.102244 (E_RNA) where: Base-Base interactions energy: -299.027 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.131 local terms energy: -133.944141 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -34.286 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -629.533365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.533365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.276886 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -175.978 Base-Backbone interact. energy: -1.513 local terms energy: -190.809483 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -59.071 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -577.911931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868565 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.611 local terms energy: -189.136925 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -578.351320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335977 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.102 local terms energy: -191.850622 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -568.980226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495805 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -167.420 Base-Backbone interact. energy: 1.698 local terms energy: -181.855401 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -572.090136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608091 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -166.260 Base-Backbone interact. energy: 1.119 local terms energy: -194.417306 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -546.989990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544911 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -152.811 Base-Backbone interact. energy: -1.006 local terms energy: -177.928008 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -477.682318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.682318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.845003 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -136.088 Base-Backbone interact. energy: 0.033 local terms energy: -144.064313 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -36.464 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -501.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937480 (E_RNA) where: Base-Base interactions energy: -348.085 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.706 local terms energy: -154.146249 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -455.144673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.144673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.785195 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.114 local terms energy: -156.970756 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.608 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -449.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.357237 (E_RNA) where: Base-Base interactions energy: -298.726 where: short stacking energy: -121.061 Base-Backbone interact. energy: -0.323 local terms energy: -151.308394 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -639.664352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.664352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.858160 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.850 local terms energy: -194.970461 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -56.260 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -586.746135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440602 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -174.095 Base-Backbone interact. energy: -1.231 local terms energy: -184.143288 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -49.559 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -577.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592184 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.169 local terms energy: -186.286815 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -562.793362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326225 (E_RNA) where: Base-Base interactions energy: -374.440 where: short stacking energy: -162.370 Base-Backbone interact. energy: -1.380 local terms energy: -187.506769 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -46.512 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -540.567130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209189 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.196 local terms energy: -170.602525 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -539.984318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312256 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -153.645 Base-Backbone interact. energy: 0.439 local terms energy: -172.754681 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -479.730795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.472045 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.616 local terms energy: -152.831151 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.454 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -456.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019019 (E_RNA) where: Base-Base interactions energy: -311.796 where: short stacking energy: -135.031 Base-Backbone interact. energy: 1.093 local terms energy: -147.315302 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -438.148454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.148454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.746733 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.918 local terms energy: -143.727501 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -34.905 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -445.037493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.037493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.232699 (E_RNA) where: Base-Base interactions energy: -293.974 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.417 local terms energy: -151.841334 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -646.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.438843 (E_RNA) where: Base-Base interactions energy: -456.425 where: short stacking energy: -177.493 Base-Backbone interact. energy: -1.241 local terms energy: -189.773396 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.181399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684780 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.197 local terms energy: -195.469410 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -51.890 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -571.602692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269924 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -164.505 Base-Backbone interact. energy: 2.880 local terms energy: -186.604783 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.899 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -551.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810506 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.110 local terms energy: -173.030277 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -44.433 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -530.840232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614821 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.249 local terms energy: -170.368859 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -44.149 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -525.749832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739998 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -151.875 Base-Backbone interact. energy: 1.022 local terms energy: -167.425805 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.886 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -474.565265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570781 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.265 local terms energy: -154.899377 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -424.522918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.522918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715793 (E_RNA) where: Base-Base interactions energy: -277.778 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.581 local terms energy: -146.356437 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -24.304 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -495.559733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.559733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057070 (E_RNA) where: Base-Base interactions energy: -346.465 where: short stacking energy: -137.028 Base-Backbone interact. energy: 1.334 local terms energy: -150.926241 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -496.391146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322055 (E_RNA) where: Base-Base interactions energy: -328.586 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.276 local terms energy: -168.460130 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -597.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252023 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.028 local terms energy: -189.655511 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.519 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -635.488546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.488546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.136020 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -184.380 Base-Backbone interact. energy: -0.407 local terms energy: -190.010096 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -54.054 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -578.259108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708327 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -167.370 Base-Backbone interact. energy: 0.050 local terms energy: -178.107541 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.575 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -582.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811941 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.244 local terms energy: -178.486053 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.551 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -553.796275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393242 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.829 local terms energy: -176.947632 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -540.330755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504507 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.863 local terms energy: -163.609091 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -469.809401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.174864 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.153 local terms energy: -165.517100 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -33.104 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -494.457849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.457849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767088 (E_RNA) where: Base-Base interactions energy: -330.592 where: short stacking energy: -147.916 Base-Backbone interact. energy: 0.518 local terms energy: -165.693333 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -467.734676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.734676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.385333 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.072 local terms energy: -158.075860 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -42.811 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -409.603148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.906856 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.176 local terms energy: -134.845324 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -25.170 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.897549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683797 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -179.067 Base-Backbone interact. energy: 0.035 local terms energy: -193.486441 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -52.612 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -627.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795045 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -167.692 Base-Backbone interact. energy: 0.886 local terms energy: -194.582604 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -583.021777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126987 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.587 local terms energy: -186.522879 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.726750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560620 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.207 local terms energy: -172.340474 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -559.812691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003835 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -161.037 Base-Backbone interact. energy: 0.022 local terms energy: -170.623335 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.213884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841914 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.799 local terms energy: -176.138970 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -477.455550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.455550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849432 (E_RNA) where: Base-Base interactions energy: -314.686 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.404 local terms energy: -162.759192 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -489.342296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.342296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005114 (E_RNA) where: Base-Base interactions energy: -345.610 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.263 local terms energy: -145.131982 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -446.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.660558 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.533 local terms energy: -154.492972 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -400.674522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.674522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.107144 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.365 local terms energy: -132.609559 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -637.338573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.345043 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.509 local terms energy: -203.638631 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -584.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916797 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.194 local terms energy: -187.129331 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -572.563183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840902 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.195 local terms energy: -196.940753 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.039480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428398 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.881 local terms energy: -182.494334 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -42.255 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: 318 Temperature: 1.100000 Total energy: -554.401423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851745 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -161.581 Base-Backbone interact. energy: -1.008 local terms energy: -180.535463 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -52.394 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -507.998620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678919 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.288 local terms energy: -165.722389 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -41.206 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -533.615259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065993 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.174 local terms energy: -168.686883 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.119 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -470.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.891061 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.154 local terms energy: -155.851765 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -465.915210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337695 (E_RNA) where: Base-Base interactions energy: -303.963 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.202 local terms energy: -162.172637 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -39.541 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -409.105771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.105771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.593560 (E_RNA) where: Base-Base interactions energy: -271.926 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.387 local terms energy: -137.280452 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -639.982464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.982464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.603087 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -178.808 Base-Backbone interact. energy: 0.617 local terms energy: -205.031189 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.313724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851319 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.047 local terms energy: -198.986180 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -581.849616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206397 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -181.414 Base-Backbone interact. energy: -0.077 local terms energy: -175.641033 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -560.660158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566767 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -162.767 Base-Backbone interact. energy: -2.222 local terms energy: -168.229791 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -517.930072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.148427 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.399 local terms energy: -163.048690 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -38.454 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -539.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180771 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -153.607 Base-Backbone interact. energy: 0.057 local terms energy: -169.402369 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -496.960306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.960306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879166 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -128.183 Base-Backbone interact. energy: 1.228 local terms energy: -165.031305 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -486.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201264 (E_RNA) where: Base-Base interactions energy: -325.209 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.682 local terms energy: -161.310708 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -460.583209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.419994 (E_RNA) where: Base-Base interactions energy: -319.159 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.234 local terms energy: -142.026025 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -29.794 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -406.533375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.533375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.365342 (E_RNA) where: Base-Base interactions energy: -286.438 where: short stacking energy: -113.317 Base-Backbone interact. energy: 1.035 local terms energy: -122.963044 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -640.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.450255 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.049 local terms energy: -200.137023 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -49.255 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -599.148600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.222426 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -182.908 Base-Backbone interact. energy: -1.134 local terms energy: -192.962446 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -580.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431817 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.269 local terms energy: -186.468727 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -553.180904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721799 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.098 local terms energy: -187.539955 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -57.439 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -552.389562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.389562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833630 (E_RNA) where: Base-Base interactions energy: -368.119 where: short stacking energy: -157.943 Base-Backbone interact. energy: 0.850 local terms energy: -185.564941 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.947 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -523.246763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488613 (E_RNA) where: Base-Base interactions energy: -352.797 where: short stacking energy: -145.078 Base-Backbone interact. energy: -0.420 local terms energy: -171.271484 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -507.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.169121 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.327 local terms energy: -170.167097 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -486.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047871 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -139.758 Base-Backbone interact. energy: 0.282 local terms energy: -163.133202 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -434.938620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.938620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.606969 (E_RNA) where: Base-Base interactions energy: -302.058 where: short stacking energy: -126.319 Base-Backbone interact. energy: 1.024 local terms energy: -134.573261 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -31.350 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.106277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.106277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.056752 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -120.335 Base-Backbone interact. energy: 0.641 local terms energy: -118.094811 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -26.673 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -637.440748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.440748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.399271 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -162.403 Base-Backbone interact. energy: -1.614 local terms energy: -190.150476 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -591.169814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799699 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.052 local terms energy: -189.448185 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -592.343232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129897 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.367 local terms energy: -180.046112 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.235 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -573.813122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382894 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.468 local terms energy: -176.550897 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -517.886192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.296127 (E_RNA) where: Base-Base interactions energy: -345.159 where: short stacking energy: -158.082 Base-Backbone interact. energy: -1.124 local terms energy: -172.012633 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -47.244 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: 321 Temperature: 1.150000 Total energy: -532.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847928 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.242 local terms energy: -175.182742 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -485.743043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899988 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.229 local terms energy: -160.409577 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -42.161 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -460.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644289 (E_RNA) where: Base-Base interactions energy: -303.032 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.578 local terms energy: -157.033755 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -421.143794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.143794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.399571 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -127.444 Base-Backbone interact. energy: -1.456 local terms energy: -139.931610 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -32.019 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -401.165132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.165132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043111 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -116.746 Base-Backbone interact. energy: -1.211 local terms energy: -134.609070 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -601.943423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451173 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.499 local terms energy: -201.577055 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -54.131 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -618.775854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.704719 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -175.881 Base-Backbone interact. energy: -0.682 local terms energy: -186.217515 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.723672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267874 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -165.168 Base-Backbone interact. energy: 0.317 local terms energy: -188.867655 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -58.671 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -547.632282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114059 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.570 local terms energy: -186.292690 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.846 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -538.554654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108014 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.028 local terms energy: -174.719255 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -524.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.343705 (E_RNA) where: Base-Base interactions energy: -359.645 where: short stacking energy: -165.590 Base-Backbone interact. energy: 0.230 local terms energy: -165.928412 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.139 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -500.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525682 (E_RNA) where: Base-Base interactions energy: -339.508 where: short stacking energy: -150.391 Base-Backbone interact. energy: 0.280 local terms energy: -161.297818 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -44.212 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -474.011972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013448 (E_RNA) where: Base-Base interactions energy: -305.263 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.093 local terms energy: -170.657937 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -440.168459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.168459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.062527 (E_RNA) where: Base-Base interactions energy: -293.761 where: short stacking energy: -124.714 Base-Backbone interact. energy: 0.008 local terms energy: -147.309321 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -385.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798472 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -111.321 Base-Backbone interact. energy: 0.058 local terms energy: -112.077106 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -16.001 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.131181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208497 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -187.381 Base-Backbone interact. energy: -1.565 local terms energy: -194.388130 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -626.694472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.694472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.637993 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -166.044 Base-Backbone interact. energy: -1.963 local terms energy: -188.940085 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -53.818 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213533 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.622 local terms energy: -175.832021 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -554.358718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692891 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.550 local terms energy: -180.422689 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -551.693067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434178 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.775 local terms energy: -171.426339 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -497.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077056 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.095 local terms energy: -158.032092 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -33.703 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -482.836851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.836851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.106746 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.179 local terms energy: -158.640573 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.277 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -473.722287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.189040 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -136.455 Base-Backbone interact. energy: -1.574 local terms energy: -151.637684 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -432.213735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.213735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.145531 (E_RNA) where: Base-Base interactions energy: -303.354 where: short stacking energy: -120.697 Base-Backbone interact. energy: 0.796 local terms energy: -130.587509 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -381.651124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.991522 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -110.005 Base-Backbone interact. energy: 3.757 local terms energy: -118.441387 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -630.069848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.069848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.633813 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.720 local terms energy: -198.823754 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -54.467 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -592.072856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636573 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.097 local terms energy: -193.855707 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -575.785980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248350 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.554 local terms energy: -184.308358 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -56.989 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -555.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633755 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.492 local terms energy: -178.397608 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -560.037937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.132108 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -155.055 Base-Backbone interact. energy: 1.127 local terms energy: -177.648613 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -507.893290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.702898 (E_RNA) where: Base-Base interactions energy: -333.093 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.700 local terms energy: -174.910756 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -44.643 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -481.654026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.654026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805860 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -133.037 Base-Backbone interact. energy: 0.419 local terms energy: -169.004766 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -36.105 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -476.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412153 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -138.359 Base-Backbone interact. energy: 0.692 local terms energy: -145.342893 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.321 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -423.498518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.573706 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -111.886 Base-Backbone interact. energy: 0.196 local terms energy: -139.417375 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -423.050554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.050554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.678780 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -112.334 Base-Backbone interact. energy: 0.262 local terms energy: -147.442856 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -641.397730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.397730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.031667 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.692 local terms energy: -201.988271 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -53.613 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081287 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -183.788 Base-Backbone interact. energy: -0.402 local terms energy: -202.382092 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -575.188728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705243 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.104 local terms energy: -183.743828 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.622 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.060835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989857 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.380 local terms energy: -178.267656 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -556.885240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949344 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.108 local terms energy: -174.101994 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -525.862481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.051280 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.766 local terms energy: -161.960878 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -501.612326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.612326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618537 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.782 local terms energy: -163.910284 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -465.263038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.263038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655675 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.537 local terms energy: -151.442692 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -398.162198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.162198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.333660 (E_RNA) where: Base-Base interactions energy: -255.367 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.311 local terms energy: -142.656162 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -33.508 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -412.749919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.749919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.918592 (E_RNA) where: Base-Base interactions energy: -274.401 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.287 local terms energy: -138.229744 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -24.833 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -638.262218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.262218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.144327 (E_RNA) where: Base-Base interactions energy: -451.615 where: short stacking energy: -177.647 Base-Backbone interact. energy: -1.002 local terms energy: -186.527312 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.913421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998898 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -170.606 Base-Backbone interact. energy: 4.718 local terms energy: -191.748827 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -569.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506171 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -159.277 Base-Backbone interact. energy: 0.144 local terms energy: -183.728743 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -53.134 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -559.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219038 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.199 local terms energy: -180.627227 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.856 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -540.473285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429653 (E_RNA) where: Base-Base interactions energy: -363.943 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.180 local terms energy: -177.306942 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -44.289 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -525.085681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408795 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.935 local terms energy: -173.508704 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -514.877717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312322 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.388 local terms energy: -162.269626 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -42.410 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -448.091519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.091519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.397880 (E_RNA) where: Base-Base interactions energy: -298.604 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.440 local terms energy: -150.353861 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -401.638189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.638189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.133043 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -113.794 Base-Backbone interact. energy: -1.289 local terms energy: -127.642626 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -28.259 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -407.200265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.200265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.771774 (E_RNA) where: Base-Base interactions energy: -272.943 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.246 local terms energy: -134.582883 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -654.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.696624 (E_RNA) where: Base-Base interactions energy: -471.115 where: short stacking energy: -190.542 Base-Backbone interact. energy: 0.973 local terms energy: -184.554172 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.098 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -583.739319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964377 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.917 local terms energy: -190.407303 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -57.814 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -577.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247671 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -169.283 Base-Backbone interact. energy: 2.351 local terms energy: -193.103770 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -567.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398728 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -162.992 Base-Backbone interact. energy: 0.109 local terms energy: -185.959567 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -45.416 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -561.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296826 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.256 local terms energy: -187.266950 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -532.176511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028598 (E_RNA) where: Base-Base interactions energy: -363.246 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.637 local terms energy: -169.145528 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.808 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -487.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129487 (E_RNA) where: Base-Base interactions energy: -323.999 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.378 local terms energy: -162.751849 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -41.370 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: 327 Temperature: 1.250000 Total energy: -442.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.660053 (E_RNA) where: Base-Base interactions energy: -302.693 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.871 local terms energy: -140.096805 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -443.152765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.152765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.518307 (E_RNA) where: Base-Base interactions energy: -295.033 where: short stacking energy: -124.302 Base-Backbone interact. energy: -0.575 local terms energy: -147.910308 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -410.885451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.885451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.424622 (E_RNA) where: Base-Base interactions energy: -284.835 where: short stacking energy: -105.316 Base-Backbone interact. energy: -0.756 local terms energy: -125.833154 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -649.010346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.010346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.464690 (E_RNA) where: Base-Base interactions energy: -455.744 where: short stacking energy: -177.689 Base-Backbone interact. energy: 1.295 local terms energy: -195.015999 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -57.985 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -589.007303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550939 (E_RNA) where: Base-Base interactions energy: -393.432 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.414 local terms energy: -195.704298 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -60.051 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: 328 Temperature: 1.000000 Total energy: -587.277443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825618 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.165 local terms energy: -188.322978 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -572.917542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750116 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.092 local terms energy: -186.179652 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.167 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -554.846088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501626 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -167.684 Base-Backbone interact. energy: 1.377 local terms energy: -180.529887 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -52.146 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -529.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.192278 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -159.593 Base-Backbone interact. energy: 0.160 local terms energy: -153.082669 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -42.044 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -508.606942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.606942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.656146 (E_RNA) where: Base-Base interactions energy: -341.578 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.149 local terms energy: -167.928441 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -449.059485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.183387 (E_RNA) where: Base-Base interactions energy: -296.320 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.138 local terms energy: -153.725499 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -394.979633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849912 (E_RNA) where: Base-Base interactions energy: -254.384 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.224 local terms energy: -141.240940 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -452.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.905685 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -112.617 Base-Backbone interact. energy: -1.267 local terms energy: -147.023197 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -652.204967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.204967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.009520 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -173.603 Base-Backbone interact. energy: 1.060 local terms energy: -211.529214 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.172191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718306 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -173.982 Base-Backbone interact. energy: 1.298 local terms energy: -188.102780 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -52.713 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.676766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676341 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -166.732 Base-Backbone interact. energy: 0.787 local terms energy: -189.160696 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.822788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450974 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.570 local terms energy: -189.848058 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -536.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051544 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -157.759 Base-Backbone interact. energy: 1.545 local terms energy: -168.278932 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -504.982646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.914467 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.374 local terms energy: -175.855609 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.154718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.154718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.972038 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.191 local terms energy: -144.102953 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -477.788228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.984314 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.527 local terms energy: -145.788442 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -415.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.532807 (E_RNA) where: Base-Base interactions energy: -280.659 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.424 local terms energy: -135.449720 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -401.129892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.532820 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -103.281 Base-Backbone interact. energy: -1.295 local terms energy: -136.277618 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -632.231776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.231776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.135459 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -168.823 Base-Backbone interact. energy: -1.276 local terms energy: -190.905906 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -596.464456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617702 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -172.564 Base-Backbone interact. energy: -1.064 local terms energy: -197.929433 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -589.845046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634544 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.016 local terms energy: -196.190885 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -565.238114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113276 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.229 local terms energy: -179.338176 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.798 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -546.227807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796465 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -156.735 Base-Backbone interact. energy: 0.701 local terms energy: -174.591630 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -50.728 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -501.414138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.414138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389625 (E_RNA) where: Base-Base interactions energy: -333.511 where: short stacking energy: -138.145 Base-Backbone interact. energy: 0.452 local terms energy: -169.330861 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -468.474041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.474041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.360822 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -130.528 Base-Backbone interact. energy: 0.910 local terms energy: -149.457802 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.797069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036889 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.489 local terms energy: -151.799912 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -412.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.294429 (E_RNA) where: Base-Base interactions energy: -273.328 where: short stacking energy: -112.649 Base-Backbone interact. energy: 0.907 local terms energy: -140.873526 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -415.130041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.130041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226327 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.929 local terms energy: -122.931613 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -25.903 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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -646.012854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.012854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.915903 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -165.486 Base-Backbone interact. energy: -1.351 local terms energy: -201.558249 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -581.569033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000835 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.334 local terms energy: -194.628091 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -570.528586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958734 (E_RNA) where: Base-Base interactions energy: -378.941 where: short stacking energy: -157.957 Base-Backbone interact. energy: -1.143 local terms energy: -190.875070 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.770423 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.123 local terms energy: -182.151348 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.507 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -540.074376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246025 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -157.404 Base-Backbone interact. energy: -1.254 local terms energy: -161.074578 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -42.003 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -510.720338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651835 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.314 local terms energy: -163.509042 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -524.073046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455835 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.080 local terms energy: -166.319943 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 1.383 (S_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: 331 Temperature: 1.250000 Total energy: -481.325267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.743729 (E_RNA) where: Base-Base interactions energy: -331.590 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.055 local terms energy: -151.098546 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -425.503663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.503663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.222400 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -118.268 Base-Backbone interact. energy: 0.524 local terms energy: -136.950454 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -372.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.389381 (E_RNA) where: Base-Base interactions energy: -240.063 where: short stacking energy: -103.413 Base-Backbone interact. energy: 0.382 local terms energy: -136.708039 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -649.860150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.860150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.958137 (E_RNA) where: Base-Base interactions energy: -457.344 where: short stacking energy: -183.600 Base-Backbone interact. energy: 1.869 local terms energy: -195.483353 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -56.319 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -590.524650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176150 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.657 local terms energy: -192.714873 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.983 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -582.152881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586750 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.269 local terms energy: -180.890243 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -575.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.215784 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.225 local terms energy: -196.945393 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.633984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749075 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.100 local terms energy: -176.270030 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -57.129 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -506.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067848 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.396 local terms energy: -150.075956 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -504.855936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.283069 (E_RNA) where: Base-Base interactions energy: -338.693 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.687 local terms energy: -165.903355 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.134 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -477.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.827259 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.113 local terms energy: -157.833022 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -437.875871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.613530 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.686 local terms energy: -151.390617 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -412.076756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.076756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.353254 (E_RNA) where: Base-Base interactions energy: -275.200 where: short stacking energy: -115.855 Base-Backbone interact. energy: -1.266 local terms energy: -137.887300 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -637.711994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.624731 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.470 local terms energy: -187.654654 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -579.401820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256383 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -167.518 Base-Backbone interact. energy: 1.964 local terms energy: -199.592084 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -590.585985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197831 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.164 local terms energy: -186.398812 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -52.774 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.129263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391405 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -157.822 Base-Backbone interact. energy: 0.237 local terms energy: -196.150148 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972133 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -161.598 Base-Backbone interact. energy: -1.217 local terms energy: -166.167733 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -523.895231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.895231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426775 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.273 local terms energy: -159.609175 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -483.195095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486612 (E_RNA) where: Base-Base interactions energy: -329.407 where: short stacking energy: -140.035 Base-Backbone interact. energy: -1.471 local terms energy: -153.609179 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -455.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.081268 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.424 local terms energy: -166.525465 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -36.952 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -457.493197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.313475 (E_RNA) where: Base-Base interactions energy: -297.748 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.354 local terms energy: -160.211589 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -35.117 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -414.363088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.363088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.186238 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -105.434 Base-Backbone interact. energy: -1.409 local terms energy: -140.737028 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -647.319951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.319951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311459 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.468 local terms energy: -192.237483 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -58.940 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -575.052939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674555 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -169.276 Base-Backbone interact. energy: 0.065 local terms energy: -187.431181 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -570.612335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619234 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -171.638 Base-Backbone interact. energy: 0.809 local terms energy: -184.862182 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -563.798145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796026 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -166.505 Base-Backbone interact. energy: -2.002 local terms energy: -184.874342 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -45.301 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -549.881879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928288 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -169.034 Base-Backbone interact. energy: 0.130 local terms energy: -162.774200 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -543.798961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889213 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.370 local terms energy: -172.609548 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -505.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775239 (E_RNA) where: Base-Base interactions energy: -340.361 where: short stacking energy: -136.627 Base-Backbone interact. energy: 0.095 local terms energy: -165.509938 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.682 (S_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: 334 Temperature: 1.250000 Total energy: -493.996602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690249 (E_RNA) where: Base-Base interactions energy: -336.727 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.438 local terms energy: -157.525113 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -41.546 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -449.300488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.792999 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.203 local terms energy: -157.555394 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.973 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -414.379089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.379089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.844862 (E_RNA) where: Base-Base interactions energy: -283.218 where: short stacking energy: -129.198 Base-Backbone interact. energy: 2.540 local terms energy: -134.167385 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -39.243 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -627.650373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.650373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.699643 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -170.591 Base-Backbone interact. energy: -2.623 local terms energy: -185.408338 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -579.071336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459219 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.006 local terms energy: -195.902878 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -572.583508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126163 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.696 local terms energy: -181.284089 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -43.138 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: 335 Temperature: 1.050000 Total energy: -574.356195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852669 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.287 local terms energy: -188.650187 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -51.863 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -546.681082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387695 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -151.718 Base-Backbone interact. energy: 1.179 local terms energy: -181.522766 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -45.341 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -548.620973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559198 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -162.682 Base-Backbone interact. energy: 0.000 local terms energy: -181.907035 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -52.220 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -514.270108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.270108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494846 (E_RNA) where: Base-Base interactions energy: -346.068 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.029 local terms energy: -169.397754 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -473.834755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.834755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835051 (E_RNA) where: Base-Base interactions energy: -311.989 where: short stacking energy: -127.251 Base-Backbone interact. energy: 0.529 local terms energy: -163.375559 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -420.697977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.697977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.969340 (E_RNA) where: Base-Base interactions energy: -285.216 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.575 local terms energy: -135.178325 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -29.998 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -438.167726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660934 (E_RNA) where: Base-Base interactions energy: -295.071 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.547 local terms energy: -143.043135 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.660 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -650.341425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.341425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.271812 (E_RNA) where: Base-Base interactions energy: -452.504 where: short stacking energy: -172.563 Base-Backbone interact. energy: 2.764 local terms energy: -201.532097 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -59.662 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -577.341960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197088 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -161.285 Base-Backbone interact. energy: 1.114 local terms energy: -194.156318 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -580.071261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423201 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -170.817 Base-Backbone interact. energy: 0.495 local terms energy: -173.065303 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -559.203436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395757 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -161.921 Base-Backbone interact. energy: 3.375 local terms energy: -175.301120 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.445 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -554.778002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691161 (E_RNA) where: Base-Base interactions energy: -381.211 where: short stacking energy: -155.801 Base-Backbone interact. energy: 2.669 local terms energy: -177.149505 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -540.722514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145691 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.557 local terms energy: -165.415051 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -45.471 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -487.921800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621503 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.457 local terms energy: -163.519031 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.787 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -468.579379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.265194 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -128.285 Base-Backbone interact. energy: 0.488 local terms energy: -161.270590 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.936 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -432.390040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.390040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182694 (E_RNA) where: Base-Base interactions energy: -288.406 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.221 local terms energy: -144.555812 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -398.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682090 (E_RNA) where: Base-Base interactions energy: -274.486 where: short stacking energy: -107.027 Base-Backbone interact. energy: -1.092 local terms energy: -124.104295 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -642.300534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.300534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.278521 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -179.308 Base-Backbone interact. energy: -2.415 local terms energy: -195.463876 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -577.446067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288126 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.991 local terms energy: -171.275244 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -567.923221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981680 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -158.896 Base-Backbone interact. energy: 1.536 local terms energy: -189.542513 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.229 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -552.894858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581234 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.530 local terms energy: -182.737804 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.678 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -528.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418076 (E_RNA) where: Base-Base interactions energy: -356.576 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.180 local terms energy: -171.661115 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.082 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -526.065817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409147 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.200 local terms energy: -166.366009 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -41.184 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -497.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656117 (E_RNA) where: Base-Base interactions energy: -341.272 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.456 local terms energy: -155.928601 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -494.750496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.750496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781709 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -135.857 Base-Backbone interact. energy: 0.422 local terms energy: -157.989114 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -45.953 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -418.887612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.887612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.152481 (E_RNA) where: Base-Base interactions energy: -279.218 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.126 local terms energy: -139.809161 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -27.720 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -384.080849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.997740 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.128 local terms energy: -127.035115 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -637.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.657105 (E_RNA) where: Base-Base interactions energy: -454.009 where: short stacking energy: -182.370 Base-Backbone interact. energy: 0.545 local terms energy: -185.193760 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -598.214675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973817 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -180.292 Base-Backbone interact. energy: -0.298 local terms energy: -202.483435 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -55.999 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -581.457011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212131 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.021 local terms energy: -191.793843 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -568.329051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427742 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.637 local terms energy: -187.167781 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -530.612470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.936552 (E_RNA) where: Base-Base interactions energy: -350.933 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.389 local terms energy: -180.614077 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -525.255480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.255480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672315 (E_RNA) where: Base-Base interactions energy: -359.245 where: short stacking energy: -149.141 Base-Backbone interact. energy: 3.100 local terms energy: -169.526975 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -43.570 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -505.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025561 (E_RNA) where: Base-Base interactions energy: -349.144 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.919 local terms energy: -155.962741 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -500.000659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.000659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082653 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -136.719 Base-Backbone interact. energy: 0.786 local terms energy: -172.872271 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -448.964922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.964922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.076634 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -130.541 Base-Backbone interact. energy: 0.073 local terms energy: -139.978955 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -36.714 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: 338 Temperature: 1.350000 Total energy: -457.381721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.381721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029422 (E_RNA) where: Base-Base interactions energy: -301.267 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.428 local terms energy: -156.334065 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -38.109 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -647.788652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.788652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.226046 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -176.414 Base-Backbone interact. energy: -1.277 local terms energy: -198.911382 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -54.313 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -609.917054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335808 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -179.846 Base-Backbone interact. energy: -0.242 local terms energy: -188.841796 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -53.798 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -589.596646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607740 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.120 local terms energy: -201.182593 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -52.624 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -565.245564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.245564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385211 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.386 local terms energy: -184.718240 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -548.918896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.918896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484639 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.157 local terms energy: -165.923926 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -520.737581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.293886 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -144.340 Base-Backbone interact. energy: -1.025 local terms energy: -167.742326 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -43.983 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -511.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605365 (E_RNA) where: Base-Base interactions energy: -345.637 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.279 local terms energy: -166.688929 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -437.084388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.289699 (E_RNA) where: Base-Base interactions energy: -295.846 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.392 local terms energy: -142.052345 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -478.403105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010960 (E_RNA) where: Base-Base interactions energy: -326.420 where: short stacking energy: -146.289 Base-Backbone interact. energy: 1.679 local terms energy: -154.269745 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -43.744 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -389.904845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.904845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194622 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.640 local terms energy: -128.916802 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -21.804 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -649.778104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.778104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.740154 (E_RNA) where: Base-Base interactions energy: -450.342 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.172 local terms energy: -200.226285 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -615.377482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658398 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -183.322 Base-Backbone interact. energy: -0.340 local terms energy: -183.757205 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -586.095630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317307 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.149 local terms energy: -189.240544 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -552.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790234 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.135 local terms energy: -186.671698 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -535.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955940 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.355 local terms energy: -183.715652 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.381430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.381430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372782 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -165.496 Base-Backbone interact. energy: 0.497 local terms energy: -165.608936 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -53.678 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -506.236535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483647 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.864 local terms energy: -155.108241 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.877 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -434.480780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.480780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.332515 (E_RNA) where: Base-Base interactions energy: -294.009 where: short stacking energy: -108.134 Base-Backbone interact. energy: 1.697 local terms energy: -143.020091 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -31.350 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -438.716850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.716850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.043266 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -139.966 Base-Backbone interact. energy: 0.043 local terms energy: -136.376474 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -384.514257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.514257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320610 (E_RNA) where: Base-Base interactions energy: -263.643 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.399 local terms energy: -121.278570 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -15.836 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -656.256824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.256824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.547653 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -184.306 Base-Backbone interact. energy: -1.010 local terms energy: -185.434780 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -627.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.911339 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -191.354 Base-Backbone interact. energy: -0.181 local terms energy: -192.913372 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -53.335 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -579.662369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571050 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -170.413 Base-Backbone interact. energy: 0.073 local terms energy: -183.984481 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.422 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -574.718096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319003 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.360 local terms energy: -190.291863 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -55.479 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -563.852067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292875 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.019 local terms energy: -182.953246 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -53.064 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -531.476585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237685 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -138.357 Base-Backbone interact. energy: 0.028 local terms energy: -169.516773 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.006 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -523.220412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308943 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.739 local terms energy: -167.516240 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -471.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.529089 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.383 local terms energy: -169.246844 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.878 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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -438.459116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.459116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.162996 (E_RNA) where: Base-Base interactions energy: -297.783 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.200 local terms energy: -141.179926 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -30.764 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -432.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.871450 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.619 local terms energy: -137.859345 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -34.379 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -634.926837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.926837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.047428 (E_RNA) where: Base-Base interactions energy: -452.381 where: short stacking energy: -165.969 Base-Backbone interact. energy: 1.633 local terms energy: -185.299327 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -614.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.779981 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -171.920 Base-Backbone interact. energy: 0.361 local terms energy: -194.002379 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -567.597508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350708 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.633 local terms energy: -175.250055 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -579.290329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516997 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.360 local terms energy: -176.226676 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -54.234 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -546.396922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575132 (E_RNA) where: Base-Base interactions energy: -364.865 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.464 local terms energy: -182.245572 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -533.542289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513784 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.785 local terms energy: -169.599308 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.619 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -496.405436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.405436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185412 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.129 local terms energy: -155.080806 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.363 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -503.902754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135860 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.226 local terms energy: -166.181869 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -433.342329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.342329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.872703 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.832 local terms energy: -134.724601 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -31.023 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -437.049032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714730 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.161 local terms energy: -143.003393 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -635.289600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.289600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.395450 (E_RNA) where: Base-Base interactions energy: -444.547 where: short stacking energy: -175.335 Base-Backbone interact. energy: 0.312 local terms energy: -192.160542 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.180463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.180463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.419403 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -187.013 Base-Backbone interact. energy: -1.131 local terms energy: -206.760152 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -579.200002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322682 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.124 local terms energy: -190.170059 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274962 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.377 local terms energy: -188.589987 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -54.352 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -524.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.779243 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.007 local terms energy: -178.257157 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -55.256 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -544.007266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521215 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.079 local terms energy: -163.434801 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -51.920 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -458.367857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.367857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.970252 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.815 local terms energy: -154.839347 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -499.994608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762619 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -143.312 Base-Backbone interact. energy: 2.265 local terms energy: -160.063198 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.627 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -411.902319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.902319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811177 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.799 local terms energy: -145.230213 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -28.030 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: 343 Temperature: 1.350000 Total energy: -413.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.169300 (E_RNA) where: Base-Base interactions energy: -276.933 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.708 local terms energy: -136.528934 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -32.423 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -614.590741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.590741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.415792 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.481 local terms energy: -201.345361 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -57.347 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -638.271902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.271902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.775015 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.236 local terms energy: -191.011294 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -566.466695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886610 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.071 local terms energy: -181.115360 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -48.313 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -553.791875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474446 (E_RNA) where: Base-Base interactions energy: -367.092 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.164 local terms energy: -187.218314 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -548.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.299971 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.420 local terms energy: -174.682143 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -52.323 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -512.680787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.680787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432874 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.188 local terms energy: -151.622296 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -34.514 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -499.612666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172866 (E_RNA) where: Base-Base interactions energy: -344.250 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.380 local terms energy: -155.542221 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -499.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.983486 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.840 local terms energy: -151.295912 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -41.076 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -456.273777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.273777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917141 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.531 local terms energy: -150.862616 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -35.144 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -402.817630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357575 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.234 local terms energy: -142.891302 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -31.988 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.373949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839985 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -189.551 Base-Backbone interact. energy: -0.895 local terms energy: -202.024874 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -60.311 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -633.063515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.063515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076226 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -167.269 Base-Backbone interact. energy: 0.704 local terms energy: -192.469942 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -570.916362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315770 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.121 local terms energy: -170.911993 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.047995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007656 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -156.455 Base-Backbone interact. energy: -2.256 local terms energy: -186.330146 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -52.595 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -545.421095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157008 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -157.440 Base-Backbone interact. energy: 0.109 local terms energy: -175.893090 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -524.896039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.127181 (E_RNA) where: Base-Base interactions energy: -348.422 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.091 local terms energy: -177.614436 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -501.366917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.366917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426928 (E_RNA) where: Base-Base interactions energy: -346.056 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.246 local terms energy: -156.124735 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -462.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.806046 (E_RNA) where: Base-Base interactions energy: -313.907 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.751 local terms energy: -149.147526 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -423.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671147 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.224 local terms energy: -155.284985 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -28.561 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -425.515274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.515274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.417453 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.761 local terms energy: -134.674473 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -648.257710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.257710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771268 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -163.346 Base-Backbone interact. energy: 0.442 local terms energy: -203.665063 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -53.156 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.430747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656190 (E_RNA) where: Base-Base interactions energy: -418.395 where: short stacking energy: -182.478 Base-Backbone interact. energy: -0.310 local terms energy: -184.951347 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -61.295 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -573.945801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783041 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -173.680 Base-Backbone interact. energy: 0.107 local terms energy: -185.364584 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -56.161 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -570.510657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962523 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.609 local terms energy: -180.561681 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.525 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -529.172705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.172705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095556 (E_RNA) where: Base-Base interactions energy: -372.009 where: short stacking energy: -149.889 Base-Backbone interact. energy: 0.293 local terms energy: -158.378946 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.650 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -519.318871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608493 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.819 local terms energy: -167.289033 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -43.691 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -475.647304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216963 (E_RNA) where: Base-Base interactions energy: -327.335 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.543 local terms energy: -148.338936 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -34.585 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -447.724120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.724120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.907500 (E_RNA) where: Base-Base interactions energy: -296.075 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.446 local terms energy: -151.386769 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -24.027 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -438.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.369806 (E_RNA) where: Base-Base interactions energy: -292.441 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.672 local terms energy: -146.256771 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -416.918750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.918750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.980909 (E_RNA) where: Base-Base interactions energy: -284.469 where: short stacking energy: -120.456 Base-Backbone interact. energy: 0.388 local terms energy: -133.899067 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -643.179520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.179520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.947229 (E_RNA) where: Base-Base interactions energy: -447.708 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.502 local terms energy: -195.737079 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -598.726152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667816 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -191.166 Base-Backbone interact. energy: -0.069 local terms energy: -184.809977 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -54.809 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.310461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267429 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -181.490 Base-Backbone interact. energy: -0.094 local terms energy: -200.775984 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -546.036467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562256 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.144 local terms energy: -178.452684 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -533.826108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122884 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.136 local terms energy: -175.367661 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -533.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543467 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.008 local terms energy: -172.821353 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.706 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -471.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.198989 (E_RNA) where: Base-Base interactions energy: -324.753 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.244 local terms energy: -147.202004 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -456.472803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093204 (E_RNA) where: Base-Base interactions energy: -303.716 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.672 local terms energy: -152.704960 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -419.770373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349221 (E_RNA) where: Base-Base interactions energy: -286.248 where: short stacking energy: -120.184 Base-Backbone interact. energy: 0.292 local terms energy: -134.393271 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -34.365 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -407.662134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.662134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.020561 (E_RNA) where: Base-Base interactions energy: -278.645 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.102 local terms energy: -129.274390 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -29.030 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: 348 Temperature: 0.900000 Total energy: -634.823347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.823347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.702217 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -162.655 Base-Backbone interact. energy: 0.220 local terms energy: -197.906811 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -52.449 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.402124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277962 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -189.134 Base-Backbone interact. energy: -0.200 local terms energy: -194.505530 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -590.407547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542996 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.236 local terms energy: -189.965110 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -550.121157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.703897 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.848 local terms energy: -175.043900 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -44.375 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -549.220529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285402 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.271 local terms energy: -178.897689 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -519.017608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.017608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848297 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.155 local terms energy: -174.578023 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -495.521280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.930470 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.181 local terms energy: -170.921171 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -38.162 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -456.574626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.953495 (E_RNA) where: Base-Base interactions energy: -317.517 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.084 local terms energy: -139.352517 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -29.819 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -425.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.995801 (E_RNA) where: Base-Base interactions energy: -289.450 where: short stacking energy: -113.431 Base-Backbone interact. energy: 0.824 local terms energy: -137.370170 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -392.474831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628678 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -103.084 Base-Backbone interact. energy: 0.411 local terms energy: -140.814612 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -29.748 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -633.858354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.858354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.632986 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.917 local terms energy: -191.481456 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -50.342 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.537902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795804 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.004 local terms energy: -204.843406 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -570.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509134 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.503 local terms energy: -178.313956 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -554.287956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777263 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.260 local terms energy: -173.135976 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -541.769444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.626748 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.041 local terms energy: -159.231959 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -536.985666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048277 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.242 local terms energy: -169.307673 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -501.828921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989213 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.095 local terms energy: -179.807837 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.569 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -498.914460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798756 (E_RNA) where: Base-Base interactions energy: -348.506 where: short stacking energy: -141.068 Base-Backbone interact. energy: 5.793 local terms energy: -157.084995 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -429.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.348557 (E_RNA) where: Base-Base interactions energy: -281.667 where: short stacking energy: -116.230 Base-Backbone interact. energy: -0.688 local terms energy: -146.994335 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -30.312 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -399.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633330 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.711 local terms energy: -146.829736 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.514852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197198 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.296 local terms energy: -195.409606 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 0.682 (S_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: 350 Temperature: 0.950000 Total energy: -621.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188930 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.836 local terms energy: -188.674684 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -43.600 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -563.882851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.150565 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.368 local terms energy: -181.861767 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.037 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: 350 Temperature: 1.050000 Total energy: -568.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750740 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -168.238 Base-Backbone interact. energy: 1.798 local terms energy: -188.081799 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -538.461250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645516 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.116 local terms energy: -181.888478 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -522.760373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033850 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.657 local terms energy: -163.912834 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -513.607469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445961 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -144.064 Base-Backbone interact. energy: -1.567 local terms energy: -153.789728 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.426 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -442.468493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.468493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.750537 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -123.739 Base-Backbone interact. energy: 0.567 local terms energy: -151.173219 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -421.612553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.598722 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.313 local terms energy: -135.982340 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -29.018 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -391.550781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.157246 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -111.806 Base-Backbone interact. energy: -1.281 local terms energy: -126.025125 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -36.201 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.104704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608759 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.092 local terms energy: -197.332254 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -56.022 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -636.686342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.680550 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.907 local terms energy: -194.309496 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -562.561694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707413 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.610 local terms energy: -197.497172 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -548.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892408 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -157.924 Base-Backbone interact. energy: 1.386 local terms energy: -189.131973 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -52.494 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -555.127550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164028 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.108 local terms energy: -167.298467 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -503.603118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484638 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.650 local terms energy: -172.888508 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -513.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644357 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.788 local terms energy: -172.895718 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -41.418 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: 351 Temperature: 1.250000 Total energy: -431.291419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.291419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.403991 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.413 local terms energy: -132.003663 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -36.033 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -458.698022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.092371 (E_RNA) where: Base-Base interactions energy: -323.118 where: short stacking energy: -135.532 Base-Backbone interact. energy: 1.922 local terms energy: -138.895647 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -425.406637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.406637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.049583 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.129 local terms energy: -137.777945 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -637.047583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.047583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.227370 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -161.017 Base-Backbone interact. energy: -1.065 local terms energy: -194.949353 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246753 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.488 local terms energy: -204.089199 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -563.930308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529895 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.330 local terms energy: -181.656209 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -49.013 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -555.773588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930211 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.674 local terms energy: -189.578225 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -54.499 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -545.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986553 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.663 local terms energy: -175.716925 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -510.996297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.996297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168560 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.381 local terms energy: -178.233488 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.054 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -497.951225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515718 (E_RNA) where: Base-Base interactions energy: -345.440 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.616 local terms energy: -152.459625 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -41.682 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -435.990389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.792968 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.108 local terms energy: -152.992203 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -27.479 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -437.906515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768170 (E_RNA) where: Base-Base interactions energy: -292.155 where: short stacking energy: -111.298 Base-Backbone interact. energy: 0.475 local terms energy: -148.088346 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -440.746225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.746225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.505164 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.483 local terms energy: -146.141707 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -30.163 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -644.673311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.673311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.165780 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -166.975 Base-Backbone interact. energy: -1.621 local terms energy: -199.169647 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -59.298 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: 353 Temperature: 0.950000 Total energy: -581.817922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756857 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -175.385 Base-Backbone interact. energy: 0.322 local terms energy: -190.355999 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -53.972 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -567.150882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488087 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.418 local terms energy: -191.308710 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -47.768 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -564.861266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543904 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.864 local terms energy: -191.054518 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -543.079570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111945 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.136 local terms energy: -177.794880 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -512.969808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.305636 (E_RNA) where: Base-Base interactions energy: -361.846 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.324 local terms energy: -152.136023 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -483.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.490738 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -137.066 Base-Backbone interact. energy: 0.589 local terms energy: -152.384139 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -36.823 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -419.824039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.824039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.136735 (E_RNA) where: Base-Base interactions energy: -277.940 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.351 local terms energy: -141.845258 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.326 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -430.911537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.911537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.398054 (E_RNA) where: Base-Base interactions energy: -284.505 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.491 local terms energy: -147.402264 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -426.934014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.934014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.077664 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -117.900 Base-Backbone interact. energy: -1.059 local terms energy: -138.838665 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -27.905 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: 354 Temperature: 0.900000 Total energy: -639.139563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.139563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.641240 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -179.838 Base-Backbone interact. energy: -1.549 local terms energy: -196.137737 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.963 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -600.710668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179702 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.574 local terms energy: -178.403554 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -576.756975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398500 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.012 local terms energy: -179.907544 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -554.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149334 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.980 local terms energy: -183.193898 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -534.681214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129862 (E_RNA) where: Base-Base interactions energy: -359.385 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.092 local terms energy: -176.652516 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -46.298 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -522.131326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.131326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.716454 (E_RNA) where: Base-Base interactions energy: -342.072 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.483 local terms energy: -180.161176 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -500.851135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.851135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.260204 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -145.160 Base-Backbone interact. energy: 0.578 local terms energy: -166.702045 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -40.440 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -434.960123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.638331 (E_RNA) where: Base-Base interactions energy: -309.853 where: short stacking energy: -118.289 Base-Backbone interact. energy: 0.563 local terms energy: -126.347616 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.504 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -448.535066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137623 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -122.213 Base-Backbone interact. energy: 1.690 local terms energy: -159.303661 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -421.407862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.768714 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.541 local terms energy: -130.371220 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -25.037 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -645.966628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.966628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.187828 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -175.777 Base-Backbone interact. energy: -1.562 local terms energy: -201.196513 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -617.392035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.392035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.250387 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -183.152 Base-Backbone interact. energy: -1.891 local terms energy: -194.694647 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -53.314 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -578.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366404 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -160.208 Base-Backbone interact. energy: 0.772 local terms energy: -191.159373 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -557.235093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.235093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510588 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -160.110 Base-Backbone interact. energy: -1.355 local terms energy: -178.459884 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -559.764975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374590 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -158.887 Base-Backbone interact. energy: 0.578 local terms energy: -180.217748 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -534.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409041 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.309 local terms energy: -171.214077 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -490.303101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.303101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.995470 (E_RNA) where: Base-Base interactions energy: -328.636 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.204 local terms energy: -162.154819 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -460.467300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.467300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192651 (E_RNA) where: Base-Base interactions energy: -310.597 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.723 local terms energy: -151.872872 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -439.791332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.791332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.803391 (E_RNA) where: Base-Base interactions energy: -302.740 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.822 local terms energy: -137.242125 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -422.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.604088 (E_RNA) where: Base-Base interactions energy: -281.780 where: short stacking energy: -116.545 Base-Backbone interact. energy: -1.318 local terms energy: -140.505602 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -646.297031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.297031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.086891 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -175.132 Base-Backbone interact. energy: -1.626 local terms energy: -196.578516 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -54.086 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -610.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302609 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.394 local terms energy: -198.615879 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -566.983783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412016 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.076 local terms energy: -180.746206 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -560.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888548 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.222 local terms energy: -180.650002 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -565.823810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024538 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -167.448 Base-Backbone interact. energy: 0.854 local terms energy: -186.899698 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -535.842618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249394 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.144 local terms energy: -161.364710 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -483.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638173 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.066 local terms energy: -159.152772 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.100 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -514.753659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.753659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347051 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.587 local terms energy: -152.964035 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -453.820670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556803 (E_RNA) where: Base-Base interactions energy: -294.943 where: short stacking energy: -116.994 Base-Backbone interact. energy: -1.593 local terms energy: -158.021204 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -416.911076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.920835 (E_RNA) where: Base-Base interactions energy: -272.532 where: short stacking energy: -118.011 Base-Backbone interact. energy: -1.927 local terms energy: -143.461371 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -31.753 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -645.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.805053 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.332 local terms energy: -206.569754 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -55.494 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -617.003213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.003213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.762116 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.443 local terms energy: -193.622309 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -49.510 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: 357 Temperature: 1.000000 Total energy: -559.664893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996429 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.532 local terms energy: -175.475954 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -52.082 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: 357 Temperature: 1.050000 Total energy: -567.377207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913592 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.713 local terms energy: -180.754913 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.693 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -550.110370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800862 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.814 local terms energy: -183.179503 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -507.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396405 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -147.250 Base-Backbone interact. energy: -2.476 local terms energy: -165.573276 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -518.689793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.689793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.982568 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.622 local terms energy: -176.798534 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -497.494256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.494256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522021 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.162 local terms energy: -153.809464 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -500.589774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.589774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.133469 (E_RNA) where: Base-Base interactions energy: -346.638 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.182 local terms energy: -154.313203 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -43.445 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -411.708988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.708988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335942 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -116.972 Base-Backbone interact. energy: 4.269 local terms energy: -150.835019 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -634.186496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.186496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.584230 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.084 local terms energy: -190.229243 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -53.531 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.647353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339337 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -161.587 Base-Backbone interact. energy: -2.429 local terms energy: -193.488870 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -553.444875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662186 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -154.482 Base-Backbone interact. energy: 0.095 local terms energy: -196.225303 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -564.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681630 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -161.826 Base-Backbone interact. energy: 0.603 local terms energy: -181.231703 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -553.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858826 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -162.571 Base-Backbone interact. energy: 0.165 local terms energy: -177.440811 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.795 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -536.869875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805392 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.199 local terms energy: -175.542140 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -47.223 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -496.186988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.186988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989938 (E_RNA) where: Base-Base interactions energy: -326.542 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.022 local terms energy: -170.425783 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.618 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -487.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367502 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -125.234 Base-Backbone interact. energy: 0.133 local terms energy: -172.891242 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -418.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.197792 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.441 local terms energy: -139.866626 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -425.988327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.988327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714642 (E_RNA) where: Base-Base interactions energy: -286.238 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.161 local terms energy: -140.316083 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -27.564 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -634.752192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.068079 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -177.826 Base-Backbone interact. energy: 1.420 local terms energy: -195.191393 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -603.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833037 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -172.730 Base-Backbone interact. energy: 0.170 local terms energy: -194.958110 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -56.248 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -565.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128325 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -160.703 Base-Backbone interact. energy: 2.454 local terms energy: -184.769811 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -550.426432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433971 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.122 local terms energy: -179.338277 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -532.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868824 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.494 local terms energy: -182.518700 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.381 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -546.846235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100741 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.427 local terms energy: -181.012486 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.451 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: 359 Temperature: 1.200000 Total energy: -539.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.304507 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.326 local terms energy: -170.277046 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.169 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -480.238115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970512 (E_RNA) where: Base-Base interactions energy: -339.407 where: short stacking energy: -124.462 Base-Backbone interact. energy: 0.596 local terms energy: -142.159471 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -32.527 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -432.273857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.273857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.800247 (E_RNA) where: Base-Base interactions energy: -272.004 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.642 local terms energy: -160.154263 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -437.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.721813 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.427 local terms energy: -137.550123 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.089 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -646.037968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.037968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.745407 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -175.304 Base-Backbone interact. energy: 2.068 local terms energy: -195.351222 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -55.282 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -609.446648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.446648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651073 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -169.259 Base-Backbone interact. energy: -1.201 local terms energy: -176.823048 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.646 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -562.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785821 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.397 local terms energy: -188.944027 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.033 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -571.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103245 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.494 local terms energy: -180.343879 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -52.574 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.508126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415362 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.035 local terms energy: -184.202249 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.963916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.610021 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.141 local terms energy: -169.842062 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.507 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -502.533249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.646063 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -142.622 Base-Backbone interact. energy: 0.499 local terms energy: -152.903732 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -40.835 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -511.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.831994 (E_RNA) where: Base-Base interactions energy: -338.605 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.078 local terms energy: -173.148584 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -57.524 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -436.931278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.046087 (E_RNA) where: Base-Base interactions energy: -295.119 where: short stacking energy: -123.093 Base-Backbone interact. energy: 1.314 local terms energy: -144.240557 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -437.586023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.117662 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.499 local terms energy: -139.479886 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -640.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.861522 (E_RNA) where: Base-Base interactions energy: -462.840 where: short stacking energy: -175.800 Base-Backbone interact. energy: 4.959 local terms energy: -182.980149 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -583.461507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419339 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.057 local terms energy: -193.340832 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -575.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511112 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.285 local terms energy: -186.507696 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -49.893 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -569.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007675 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.525 local terms energy: -184.907841 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -535.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801876 (E_RNA) where: Base-Base interactions energy: -352.339 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.317 local terms energy: -183.145928 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.583 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -539.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066486 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -155.288 Base-Backbone interact. energy: 1.110 local terms energy: -170.582895 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -494.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841793 (E_RNA) where: Base-Base interactions energy: -324.385 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.153 local terms energy: -170.303685 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -503.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334498 (E_RNA) where: Base-Base interactions energy: -333.495 where: short stacking energy: -143.776 Base-Backbone interact. energy: 0.730 local terms energy: -171.569489 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -44.235 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -414.450059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.450059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.832546 (E_RNA) where: Base-Base interactions energy: -285.470 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.129 local terms energy: -129.233790 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -31.367 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -414.157507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.157507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784830 (E_RNA) where: Base-Base interactions energy: -282.047 where: short stacking energy: -112.309 Base-Backbone interact. energy: -1.397 local terms energy: -131.341008 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -647.989893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.989893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198443 (E_RNA) where: Base-Base interactions energy: -456.625 where: short stacking energy: -178.620 Base-Backbone interact. energy: 0.523 local terms energy: -193.095950 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -598.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027795 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -184.662 Base-Backbone interact. energy: -0.640 local terms energy: -184.384773 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -584.340732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885724 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.206 local terms energy: -195.104615 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -58.407 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -560.361468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681147 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.285 local terms energy: -173.915616 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -56.757 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -540.589026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.589026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369989 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.258 local terms energy: -167.880075 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -531.407852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.407852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254867 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.335 local terms energy: -170.668260 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.742 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -493.968261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.968261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.232084 (E_RNA) where: Base-Base interactions energy: -329.634 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.753 local terms energy: -164.845446 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -491.817234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771596 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.380 local terms energy: -166.843726 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -449.674877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.674877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.345948 (E_RNA) where: Base-Base interactions energy: -293.073 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.480 local terms energy: -156.793411 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -38.865 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -431.713004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.713004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.641604 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.865 local terms energy: -153.407143 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -653.514321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.514321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.288039 (E_RNA) where: Base-Base interactions energy: -458.959 where: short stacking energy: -169.610 Base-Backbone interact. energy: 1.705 local terms energy: -197.034612 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -49.224 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.569988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290910 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.616 local terms energy: -187.137663 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -52.815 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -584.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556303 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.601 local terms energy: -188.028184 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -572.551884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263445 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -169.039 Base-Backbone interact. energy: -1.164 local terms energy: -187.144802 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.002 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -556.163105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453560 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.433 local terms energy: -180.184152 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -45.732 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -516.460974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.657666 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.488 local terms energy: -169.173370 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -42.563 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -501.106677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.106677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951223 (E_RNA) where: Base-Base interactions energy: -333.924 where: short stacking energy: -129.215 Base-Backbone interact. energy: 0.008 local terms energy: -168.035505 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -498.351488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502726 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.493 local terms energy: -171.854224 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -45.153 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -462.450558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.095627 (E_RNA) where: Base-Base interactions energy: -320.789 where: short stacking energy: -134.583 Base-Backbone interact. energy: 0.068 local terms energy: -142.374985 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.009 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -432.256485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.511857 (E_RNA) where: Base-Base interactions energy: -292.445 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.239 local terms energy: -140.828600 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -650.558347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.341494 (E_RNA) where: Base-Base interactions energy: -455.405 where: short stacking energy: -173.699 Base-Backbone interact. energy: 1.942 local terms energy: -197.878172 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -592.925815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913599 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.299 local terms energy: -193.074103 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.579136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436962 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.015 local terms energy: -191.554000 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -549.805259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464609 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -159.147 Base-Backbone interact. energy: 0.508 local terms energy: -170.734556 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -538.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.983157 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.452 local terms energy: -173.243755 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -532.280516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262411 (E_RNA) where: Base-Base interactions energy: -354.271 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.503 local terms energy: -178.488232 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -500.259501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.259501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.064225 (E_RNA) where: Base-Base interactions energy: -334.899 where: short stacking energy: -143.754 Base-Backbone interact. energy: 1.907 local terms energy: -168.071969 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -503.177097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138065 (E_RNA) where: Base-Base interactions energy: -343.985 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.464 local terms energy: -159.689007 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -418.605022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.605022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.013595 (E_RNA) where: Base-Base interactions energy: -291.491 where: short stacking energy: -117.704 Base-Backbone interact. energy: -2.287 local terms energy: -125.235356 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -415.036477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.036477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626971 (E_RNA) where: Base-Base interactions energy: -286.423 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.328 local terms energy: -128.875836 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -31.580 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -634.554048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.554048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.304285 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.580 local terms energy: -197.582180 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -595.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338633 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.851 local terms energy: -196.810790 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -580.207827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.207827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932350 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.536 local terms energy: -176.493389 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -45.186 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -540.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249333 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.295 local terms energy: -177.412292 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.059308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307034 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.053 local terms energy: -171.081805 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -53.458 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -530.511775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.511775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132549 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.496 local terms energy: -170.959328 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -477.683423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968562 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -126.577 Base-Backbone interact. energy: -0.333 local terms energy: -150.956476 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -36.372 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -477.765987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707786 (E_RNA) where: Base-Base interactions energy: -334.359 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.585 local terms energy: -143.763815 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -451.433752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.433752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.148784 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -126.100 Base-Backbone interact. energy: -0.577 local terms energy: -150.538313 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -430.021785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.021785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.512003 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -129.051 Base-Backbone interact. energy: -1.205 local terms energy: -130.232442 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.043 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: 366 Temperature: 0.900000 Total energy: -633.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.806238 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -167.320 Base-Backbone interact. energy: -1.174 local terms energy: -192.387375 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -593.596929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281770 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -169.005 Base-Backbone interact. energy: 0.497 local terms energy: -192.111719 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -587.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430717 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -169.535 Base-Backbone interact. energy: 0.299 local terms energy: -179.437392 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -566.918151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980751 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.059 local terms energy: -168.993341 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.544 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -533.842738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139115 (E_RNA) where: Base-Base interactions energy: -362.908 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.188 local terms energy: -171.042652 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -47.727 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -553.019286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352203 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.052 local terms energy: -194.959824 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -505.232345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362420 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.070 local terms energy: -161.888189 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -464.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564154 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -127.850 Base-Backbone interact. energy: -1.451 local terms energy: -158.162986 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -33.926 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -432.300666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.300666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.287218 (E_RNA) where: Base-Base interactions energy: -280.677 where: short stacking energy: -117.188 Base-Backbone interact. energy: 0.304 local terms energy: -153.914176 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -451.145486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.145486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.372471 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.105 local terms energy: -138.255077 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -29.149 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -629.786063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.549228 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.084 local terms energy: -189.586297 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.497091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027577 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.907 local terms energy: -178.745132 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -45.961 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -578.507015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268889 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.342 local terms energy: -182.187224 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -41.850 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -575.066545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213497 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.921 local terms energy: -186.387179 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -522.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.361279 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.502 local terms energy: -158.764206 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -487.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590664 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.232 local terms energy: -160.120571 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.766 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -521.094916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449517 (E_RNA) where: Base-Base interactions energy: -357.327 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.158 local terms energy: -164.963841 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -477.917581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.056753 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.645 local terms energy: -138.953258 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -27.139 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -443.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.397768 (E_RNA) where: Base-Base interactions energy: -287.946 where: short stacking energy: -110.597 Base-Backbone interact. energy: -1.316 local terms energy: -154.135803 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -34.844 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -412.850309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.850309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.376228 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.204 local terms energy: -134.248778 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -635.475280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.475280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.879557 (E_RNA) where: Base-Base interactions energy: -449.497 where: short stacking energy: -174.021 Base-Backbone interact. energy: -1.170 local terms energy: -186.212911 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.529511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762574 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.251 local terms energy: -186.173068 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -580.853756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986603 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -178.993 Base-Backbone interact. energy: -0.295 local terms energy: -184.080238 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -53.574 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -572.769994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527037 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.688 local terms energy: -179.653782 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -531.443542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674671 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.095 local terms energy: -174.409582 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.134 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -471.628063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.531559 (E_RNA) where: Base-Base interactions energy: -302.969 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.827 local terms energy: -168.735989 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -496.916707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219117 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -134.558 Base-Backbone interact. energy: -0.064 local terms energy: -163.544212 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.095 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -447.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.866084 (E_RNA) where: Base-Base interactions energy: -299.742 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.534 local terms energy: -147.589884 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -462.465214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.317855 (E_RNA) where: Base-Base interactions energy: -320.453 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.279 local terms energy: -142.585793 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -34.221 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -405.863512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.989666 (E_RNA) where: Base-Base interactions energy: -281.836 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.366 local terms energy: -124.788095 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -25.918 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -647.019269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.019269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.748369 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.967 local terms energy: -199.339746 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -58.276 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -608.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432248 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -181.080 Base-Backbone interact. energy: -1.690 local terms energy: -185.601800 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -577.130941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451012 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.639 local terms energy: -177.726131 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.940912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479339 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -154.800 Base-Backbone interact. energy: 0.321 local terms energy: -180.074739 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -529.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994429 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -143.985 Base-Backbone interact. energy: -1.033 local terms energy: -170.387916 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -43.479 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -517.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668030 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.668 local terms energy: -170.581624 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.211 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -474.262932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.581426 (E_RNA) where: Base-Base interactions energy: -321.815 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.075 local terms energy: -152.691471 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -35.545 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -464.799222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.914391 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -131.189 Base-Backbone interact. energy: 1.651 local terms energy: -152.930014 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -448.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.723974 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.156 local terms energy: -141.256029 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -31.625 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -430.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.605345 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.298 local terms energy: -144.948808 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -646.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.729203 (E_RNA) where: Base-Base interactions energy: -459.260 where: short stacking energy: -179.562 Base-Backbone interact. energy: -1.316 local terms energy: -186.153219 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.687057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037920 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.172 local terms energy: -193.635217 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -610.225716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.225716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.317608 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.493 local terms energy: -182.143592 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -559.912467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098281 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.554 local terms energy: -179.298298 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -550.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919800 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.107 local terms energy: -167.734885 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -52.655 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -522.899652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317258 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -135.088 Base-Backbone interact. energy: -1.355 local terms energy: -162.645105 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -475.495489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782758 (E_RNA) where: Base-Base interactions energy: -320.548 where: short stacking energy: -122.520 Base-Backbone interact. energy: -0.081 local terms energy: -156.154366 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -38.309 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -441.172450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.172450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.731395 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -111.424 Base-Backbone interact. energy: -1.878 local terms energy: -150.744419 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -29.591 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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -398.329394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.666822 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.381 local terms energy: -130.987771 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.098 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -410.734467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.734467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.197289 (E_RNA) where: Base-Base interactions energy: -277.584 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.571 local terms energy: -136.042370 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -650.188259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.188259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.534205 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.500 local terms energy: -206.779688 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -593.936506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463825 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.581 local terms energy: -189.909372 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -54.360 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -604.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893245 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -179.086 Base-Backbone interact. energy: -0.219 local terms energy: -186.365062 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -55.711 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: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -547.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420714 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.756 local terms energy: -178.429137 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.848499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384221 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.106 local terms energy: -171.835183 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -539.094483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080243 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.083 local terms energy: -170.435571 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.122 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -464.572787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972795 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.102 local terms energy: -151.747038 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -33.712 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -430.096548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.515399 (E_RNA) where: Base-Base interactions energy: -288.455 where: short stacking energy: -117.625 Base-Backbone interact. energy: 2.165 local terms energy: -144.224934 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -30.141 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -446.214313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.214313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.476284 (E_RNA) where: Base-Base interactions energy: -316.949 where: short stacking energy: -116.654 Base-Backbone interact. energy: 2.468 local terms energy: -131.995806 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.647 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -430.017826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.017826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.303666 (E_RNA) where: Base-Base interactions energy: -280.786 where: short stacking energy: -104.541 Base-Backbone interact. energy: -1.747 local terms energy: -147.770871 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -26.658 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -646.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.881180 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -164.809 Base-Backbone interact. energy: -2.251 local terms energy: -206.184277 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972038 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -180.616 Base-Backbone interact. energy: -0.715 local terms energy: -185.721232 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -599.964195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184434 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -180.882 Base-Backbone interact. energy: -0.568 local terms energy: -190.763392 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -56.019 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -563.807960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867630 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.057 local terms energy: -196.457221 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -531.835139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.835139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.908406 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.227 local terms energy: -164.928542 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -47.432 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.357217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.357217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589167 (E_RNA) where: Base-Base interactions energy: -352.399 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.365 local terms energy: -173.826036 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -485.335364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500874 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -136.168 Base-Backbone interact. energy: -1.012 local terms energy: -146.056876 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -35.229 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -485.254104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.254104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620018 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.652 local terms energy: -152.059958 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -38.041 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -449.602603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.602603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.938319 (E_RNA) where: Base-Base interactions energy: -304.845 where: short stacking energy: -128.196 Base-Backbone interact. energy: 1.766 local terms energy: -146.859600 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -419.580148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169787 (E_RNA) where: Base-Base interactions energy: -272.466 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.505 local terms energy: -148.198933 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -652.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.260132 (E_RNA) where: Base-Base interactions energy: -464.362 where: short stacking energy: -180.597 Base-Backbone interact. energy: -0.477 local terms energy: -187.421191 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -54.399 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -615.007022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.007022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.455527 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.749 local terms energy: -195.948771 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -57.751 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: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238786 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -163.800 Base-Backbone interact. energy: -1.021 local terms energy: -197.043657 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.164445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500450 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.187 local terms energy: -178.790448 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -544.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619228 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.174 local terms energy: -182.909750 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -51.476 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -492.514657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074154 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.641 local terms energy: -177.128383 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -35.236 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -515.862256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134543 (E_RNA) where: Base-Base interactions energy: -355.196 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.078 local terms energy: -160.860869 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -470.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.774581 (E_RNA) where: Base-Base interactions energy: -311.349 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.973 local terms energy: -158.452997 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -37.701 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: 373 Temperature: 1.300000 Total energy: -444.881352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.663933 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -121.363 Base-Backbone interact. energy: 1.532 local terms energy: -150.437805 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -406.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.839936 (E_RNA) where: Base-Base interactions energy: -280.065 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.736 local terms energy: -126.039240 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -637.645210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.645210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.088145 (E_RNA) where: Base-Base interactions energy: -462.907 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.964 local terms energy: -174.217350 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -47.638 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -619.221308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.221308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.565008 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.653 local terms energy: -205.171307 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -611.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381106 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.347 local terms energy: -198.848733 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -539.709502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946120 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.178 local terms energy: -181.800165 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -539.368638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135498 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -152.029 Base-Backbone interact. energy: -1.633 local terms energy: -169.811186 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -518.327598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.073801 (E_RNA) where: Base-Base interactions energy: -349.436 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.170 local terms energy: -169.468697 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -529.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797656 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.215 local terms energy: -169.397098 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -469.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.423440 (E_RNA) where: Base-Base interactions energy: -319.285 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.646 local terms energy: -149.492603 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -32.257 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -422.729261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.235126 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.679 local terms energy: -157.933004 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -447.885267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.885267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.453540 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.180 local terms energy: -165.866040 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -640.764648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.764648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.194782 (E_RNA) where: Base-Base interactions energy: -457.587 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.258 local terms energy: -183.349476 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.436931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112430 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -166.353 Base-Backbone interact. energy: -1.187 local terms energy: -191.775919 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -46.824 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632432 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -153.082 Base-Backbone interact. energy: -1.661 local terms energy: -179.888136 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.448 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -574.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669826 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.136 local terms energy: -178.598369 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -545.099755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427513 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.931 local terms energy: -160.264409 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -511.635611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.029718 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -161.460 Base-Backbone interact. energy: 1.012 local terms energy: -166.361184 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -531.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866686 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.725 local terms energy: -167.548533 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.695 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -485.657114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.570929 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.400 local terms energy: -161.938898 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.802 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -450.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.815969 (E_RNA) where: Base-Base interactions energy: -295.567 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.251 local terms energy: -155.998199 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -449.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.497234 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.513 local terms energy: -131.542932 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -642.849553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.849553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556714 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -175.649 Base-Backbone interact. energy: -1.896 local terms energy: -193.792799 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -57.581 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.360162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851152 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -177.709 Base-Backbone interact. energy: -0.178 local terms energy: -188.771595 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.631461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830757 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.239 local terms energy: -190.094269 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -572.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705538 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -151.103 Base-Backbone interact. energy: 0.340 local terms energy: -173.390112 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -551.160910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130377 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.877 local terms energy: -174.824804 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.720 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -520.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645161 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -150.281 Base-Backbone interact. energy: -1.345 local terms energy: -159.492774 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -547.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504881 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -147.325 Base-Backbone interact. energy: 1.602 local terms energy: -175.739606 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -46.605 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -484.663819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.856871 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.597 local terms energy: -161.899830 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.510 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -440.349928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.349928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871171 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -133.561 Base-Backbone interact. energy: 2.016 local terms energy: -143.058814 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -423.167694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.167694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.419930 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -118.850 Base-Backbone interact. energy: -1.196 local terms energy: -136.013130 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -651.247758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.247758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.831740 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -171.563 Base-Backbone interact. energy: -1.412 local terms energy: -196.195810 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.212 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -603.390450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001281 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.006 local terms energy: -195.037608 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -54.961 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -601.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404319 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.199 local terms energy: -191.179197 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -559.081168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335076 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.100 local terms energy: -180.684921 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -515.962477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.962477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740466 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.419 local terms energy: -149.696597 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -543.352946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314880 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.445 local terms energy: -180.798284 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -517.615384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.615384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168686 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -146.062 Base-Backbone interact. energy: 1.093 local terms energy: -159.960261 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -488.227615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.500065 (E_RNA) where: Base-Base interactions energy: -326.480 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.373 local terms energy: -161.646983 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -39.962 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -448.905364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.905364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.168413 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -118.365 Base-Backbone interact. energy: -1.269 local terms energy: -151.859099 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -28.741 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -452.993674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.993674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.843538 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.243 local terms energy: -136.956858 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207087 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.115 local terms energy: -188.934199 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -648.187040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.187040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.932000 (E_RNA) where: Base-Base interactions energy: -464.813 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.987 local terms energy: -183.131677 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -54.566 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -624.364628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.364628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.193986 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.355 local terms energy: -191.907933 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -55.434 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -560.573196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913603 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -168.633 Base-Backbone interact. energy: 0.820 local terms energy: -182.973163 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.703417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812894 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -172.834 Base-Backbone interact. energy: 0.101 local terms energy: -182.506210 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -522.839305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.839305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512678 (E_RNA) where: Base-Base interactions energy: -359.588 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.457 local terms energy: -164.381498 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -40.938 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -519.400292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554297 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.129 local terms energy: -163.603668 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -496.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714575 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.733 local terms energy: -161.617064 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -473.561035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803472 (E_RNA) where: Base-Base interactions energy: -327.455 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.133 local terms energy: -146.215087 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -29.344 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -417.798055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.798055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.165068 (E_RNA) where: Base-Base interactions energy: -275.943 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.394 local terms energy: -142.828798 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -604.548174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.014355 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.441 local terms energy: -191.451608 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -52.779 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -625.872359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.872359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.506704 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -169.249 Base-Backbone interact. energy: 1.193 local terms energy: -189.867191 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -53.255 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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -578.085538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986962 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.185 local terms energy: -193.968965 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.992 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -557.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592543 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.519 local terms energy: -175.797547 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -560.915695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219307 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -153.497 Base-Backbone interact. energy: 1.588 local terms energy: -185.622308 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -515.891658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422001 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.406 local terms energy: -168.455810 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -44.570 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -471.789340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.789340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012756 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.443 local terms energy: -138.484991 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -38.560 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -502.961248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.961248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849597 (E_RNA) where: Base-Base interactions energy: -340.782 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.321 local terms energy: -163.388951 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -438.643156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823326 (E_RNA) where: Base-Base interactions energy: -296.255 where: short stacking energy: -128.982 Base-Backbone interact. energy: -1.357 local terms energy: -141.211118 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -30.759 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -398.681704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.480677 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.183 local terms energy: -130.171643 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -639.711063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.711063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157382 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -183.381 Base-Backbone interact. energy: -1.180 local terms energy: -205.489577 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -58.367 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -601.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884155 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -177.026 Base-Backbone interact. energy: -1.521 local terms energy: -195.764839 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.227665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601865 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.046 local terms energy: -197.658188 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -53.176 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: 380 Temperature: 1.050000 Total energy: -561.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608615 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -166.612 Base-Backbone interact. energy: 0.287 local terms energy: -186.547972 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -545.641188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815059 (E_RNA) where: Base-Base interactions energy: -369.224 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.110 local terms energy: -177.480744 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -535.222859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417525 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.209 local terms energy: -166.543860 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -44.230 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -498.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876718 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.103 local terms energy: -175.145835 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -40.293 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -492.254937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766244 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.304 local terms energy: -155.649873 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -45.067 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -433.819167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.819167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.166385 (E_RNA) where: Base-Base interactions energy: -292.036 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.292 local terms energy: -142.423003 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -438.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.660202 (E_RNA) where: Base-Base interactions energy: -288.034 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.202 local terms energy: -150.424145 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -635.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.474275 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -169.506 Base-Backbone interact. energy: -1.279 local terms energy: -192.275764 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -55.999 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -594.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727169 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -187.961 Base-Backbone interact. energy: -0.747 local terms energy: -186.370152 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -584.694431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320993 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.044 local terms energy: -178.272557 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -554.958139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566565 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.421 local terms energy: -174.656050 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -42.828 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -543.298303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241887 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -162.836 Base-Backbone interact. energy: 1.474 local terms energy: -168.877904 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -51.734 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -541.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835922 (E_RNA) where: Base-Base interactions energy: -361.284 where: short stacking energy: -160.069 Base-Backbone interact. energy: -1.175 local terms energy: -179.377644 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -51.511 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -497.138234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032956 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -139.913 Base-Backbone interact. energy: 1.327 local terms energy: -169.020110 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -465.910838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585090 (E_RNA) where: Base-Base interactions energy: -320.317 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.397 local terms energy: -145.870625 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -467.568251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.146134 (E_RNA) where: Base-Base interactions energy: -317.892 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.315 local terms energy: -150.939441 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -434.520464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.724617 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.049 local terms energy: -147.514844 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -33.144 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -629.540199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.540199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.681555 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.623 local terms energy: -193.481895 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -53.656 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931225 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.107 local terms energy: -193.078881 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -563.361211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168482 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.343 local terms energy: -188.888940 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -565.074601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838928 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.926 local terms energy: -175.456152 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -42.947 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -555.464802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788143 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.425 local terms energy: -192.258092 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -53.515 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -529.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.717476 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.012 local terms energy: -178.578379 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -55.262 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -483.090536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.090536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.122212 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -124.788 Base-Backbone interact. energy: -1.269 local terms energy: -161.778802 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -462.800973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.800973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.641238 (E_RNA) where: Base-Base interactions energy: -321.434 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.661 local terms energy: -141.546466 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -432.196190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.451244 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.169 local terms energy: -157.634511 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -34.101 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -408.433688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.433688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.174307 (E_RNA) where: Base-Base interactions energy: -280.060 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.255 local terms energy: -128.859762 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -32.702 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -630.400974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.400974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.561323 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.626 local terms energy: -204.159204 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.162775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.082463 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.048 local terms energy: -182.556899 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.946 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -574.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383730 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.716 local terms energy: -178.526606 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -52.270 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -561.085517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990698 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.522 local terms energy: -170.384703 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.702 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -548.303171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341807 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.239 local terms energy: -171.745800 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -517.024010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.024010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718164 (E_RNA) where: Base-Base interactions energy: -342.904 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.211 local terms energy: -174.603251 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.334 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -459.820375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382525 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -128.232 Base-Backbone interact. energy: 0.848 local terms energy: -155.870216 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -467.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704122 (E_RNA) where: Base-Base interactions energy: -325.507 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.280 local terms energy: -142.917021 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -37.560 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -443.521124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.521124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748223 (E_RNA) where: Base-Base interactions energy: -293.445 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.296 local terms energy: -151.007503 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -434.355490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156950 (E_RNA) where: Base-Base interactions energy: -291.009 where: short stacking energy: -124.432 Base-Backbone interact. energy: -1.424 local terms energy: -142.723727 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -30.196 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -648.201188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.201188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.830372 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -179.975 Base-Backbone interact. energy: -1.154 local terms energy: -202.029599 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.638766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857327 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -180.101 Base-Backbone interact. energy: -0.131 local terms energy: -195.007910 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -579.814347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064218 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -170.279 Base-Backbone interact. energy: 1.352 local terms energy: -179.427510 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -564.645251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119322 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -156.721 Base-Backbone interact. energy: 0.533 local terms energy: -189.868442 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -54.281 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -531.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144796 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.570 local terms energy: -172.812904 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.101 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -534.405859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.405859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843311 (E_RNA) where: Base-Base interactions energy: -361.001 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.235 local terms energy: -174.607282 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -488.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166387 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -144.215 Base-Backbone interact. energy: -1.719 local terms energy: -164.091756 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -36.181 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -443.277032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.277032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.854839 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -135.108 Base-Backbone interact. energy: 1.657 local terms energy: -152.716098 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -441.131439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.131439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.886781 (E_RNA) where: Base-Base interactions energy: -285.236 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.354 local terms energy: -156.296943 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -408.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.842643 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.488 local terms energy: -138.105458 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -25.864 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -652.408625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.408625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.174130 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -172.391 Base-Backbone interact. energy: -1.918 local terms energy: -202.642206 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.399172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593485 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.042 local terms energy: -185.417439 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.459517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952670 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -180.999 Base-Backbone interact. energy: 1.227 local terms energy: -193.284605 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -57.600 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -565.269183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828970 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -169.317 Base-Backbone interact. energy: 0.360 local terms energy: -183.463649 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -54.390 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -524.108298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.108298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910345 (E_RNA) where: Base-Base interactions energy: -359.813 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.082 local terms energy: -165.016213 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -44.752 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -492.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368022 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.215 local terms energy: -150.364537 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -46.179 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -491.776220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444996 (E_RNA) where: Base-Base interactions energy: -347.159 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.938 local terms energy: -144.347716 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -464.931899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.931899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144642 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -124.483 Base-Backbone interact. energy: -1.006 local terms energy: -146.098632 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -427.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.301883 (E_RNA) where: Base-Base interactions energy: -290.534 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.742 local terms energy: -136.026305 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -29.164 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -417.678699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.678699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.903706 (E_RNA) where: Base-Base interactions energy: -259.862 where: short stacking energy: -121.489 Base-Backbone interact. energy: -1.369 local terms energy: -157.673158 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -652.901785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.901785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.873062 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -172.147 Base-Backbone interact. energy: -1.194 local terms energy: -209.073061 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -585.785926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458927 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -171.914 Base-Backbone interact. energy: -1.040 local terms energy: -184.102007 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -47.694 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -579.795586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504690 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.233 local terms energy: -177.526246 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -54.799 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -577.050403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727160 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.075 local terms energy: -180.421889 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.567 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -543.648504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143208 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.117 local terms energy: -173.483432 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -507.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537381 (E_RNA) where: Base-Base interactions energy: -339.877 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.320 local terms energy: -168.339609 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815257 (E_RNA) where: Base-Base interactions energy: -358.322 where: short stacking energy: -152.745 Base-Backbone interact. energy: 2.854 local terms energy: -177.347034 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -459.211888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.528795 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.579 local terms energy: -158.990005 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -429.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006012 (E_RNA) where: Base-Base interactions energy: -286.704 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.094 local terms energy: -144.207983 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -398.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.801687 (E_RNA) where: Base-Base interactions energy: -272.764 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.755 local terms energy: -125.282804 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -24.873 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -651.999760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.152491 (E_RNA) where: Base-Base interactions energy: -455.156 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.521 local terms energy: -197.475619 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -581.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331087 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.416 local terms energy: -193.254821 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.733 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.492290 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.100 local terms energy: -194.129357 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.863 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -558.813100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238070 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.301 local terms energy: -167.145717 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.418 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -537.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.670006 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.368 local terms energy: -160.363342 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -42.214 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -518.045502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942645 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -153.249 Base-Backbone interact. energy: -1.254 local terms energy: -188.298296 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -493.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.273369 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.261 local terms energy: -163.918518 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -445.472006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.472006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.297819 (E_RNA) where: Base-Base interactions energy: -287.083 where: short stacking energy: -114.477 Base-Backbone interact. energy: -1.028 local terms energy: -158.186749 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -405.141812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.141812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.956159 (E_RNA) where: Base-Base interactions energy: -279.782 where: short stacking energy: -114.679 Base-Backbone interact. energy: -1.746 local terms energy: -124.428262 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -443.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.184384 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.735 local terms energy: -153.955278 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -646.888464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.065356 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.431 local terms energy: -190.086652 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.941754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448377 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.088 local terms energy: -191.184552 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -55.324 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -592.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179185 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.507 local terms energy: -197.987189 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160660 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.145 local terms energy: -186.219536 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -55.111 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -551.267484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456414 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.079 local terms energy: -174.379779 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -499.597398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268848 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.122 local terms energy: -165.487028 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -42.248 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -479.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.940956 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.781 local terms energy: -162.339119 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -470.935683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286926 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -142.576 Base-Backbone interact. energy: -1.062 local terms energy: -156.674177 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -449.162594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.162594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607674 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -129.042 Base-Backbone interact. energy: 1.171 local terms energy: -148.267088 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -398.110630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.110630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.686005 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -105.326 Base-Backbone interact. energy: 0.587 local terms energy: -145.793896 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -653.474576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.474576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.881830 (E_RNA) where: Base-Base interactions energy: -457.030 where: short stacking energy: -178.827 Base-Backbone interact. energy: 4.885 local terms energy: -201.736497 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -590.364982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818165 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.308 local terms energy: -190.320860 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.589 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -580.180646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673103 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.608 local terms energy: -192.723125 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.124971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700805 (E_RNA) where: Base-Base interactions energy: -389.890 where: short stacking energy: -163.951 Base-Backbone interact. energy: -1.377 local terms energy: -186.433763 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.037 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -561.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886119 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.121 local terms energy: -181.609454 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -51.885 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -523.001537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.001537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964277 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.300 local terms energy: -172.501179 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.897 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -483.313820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.313820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425021 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.277 local terms energy: -168.114331 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -463.071940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372649 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.371 local terms energy: -160.064712 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -35.269 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -454.307310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.307310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818553 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -118.943 Base-Backbone interact. energy: -1.045 local terms energy: -154.264351 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -37.424 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -446.637814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899938 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.799 local terms energy: -151.077392 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -41.392 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -642.818822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.818822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464198 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.654 local terms energy: -196.343777 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -56.209 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.133757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430187 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.219 local terms energy: -190.903385 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -58.205 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -573.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973521 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.193 local terms energy: -191.367940 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -552.027765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497612 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.317 local terms energy: -175.570083 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -47.845 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -554.655967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456782 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.298 local terms energy: -180.741627 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.847 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -521.986130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057404 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.290 local terms energy: -167.885113 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -483.322094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.952375 (E_RNA) where: Base-Base interactions energy: -330.258 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.579 local terms energy: -154.115404 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -446.316616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693415 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -121.498 Base-Backbone interact. energy: 0.104 local terms energy: -156.269994 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -35.973 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -471.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201720 (E_RNA) where: Base-Base interactions energy: -317.293 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.766 local terms energy: -155.143057 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -413.452786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.452786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.933987 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.447 local terms energy: -127.019960 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.228 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -641.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.594129 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -181.656 Base-Backbone interact. energy: -0.551 local terms energy: -197.945731 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -599.546382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136784 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.614 local terms energy: -193.067035 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -577.303284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672894 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.747 local terms energy: -191.952887 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.676 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -547.943594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.943594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415046 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.510 local terms energy: -189.829548 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -54.589 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -554.804157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680078 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.069 local terms energy: -176.777163 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -524.307654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046161 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.475 local terms energy: -182.298326 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -513.306929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753614 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.790 local terms energy: -177.891443 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.785 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -474.053497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.053497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613133 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.432 local terms energy: -154.575925 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -39.055 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -441.981212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.981212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808990 (E_RNA) where: Base-Base interactions energy: -295.925 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.361 local terms energy: -147.244650 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -400.800263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.800263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446389 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -113.073 Base-Backbone interact. energy: 0.444 local terms energy: -144.027753 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -645.364432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.364432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.167337 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -170.278 Base-Backbone interact. energy: -1.184 local terms energy: -201.843845 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -57.598 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -578.955300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913579 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.700 local terms energy: -192.918288 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -576.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291679 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.170 local terms energy: -184.044128 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -52.492 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -582.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647029 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -179.561 Base-Backbone interact. energy: 1.860 local terms energy: -180.377394 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -539.810685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047004 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.702 local terms energy: -182.858761 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -492.017183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.783021 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.347 local terms energy: -151.603351 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -547.834080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220999 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.766 local terms energy: -175.060224 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -43.068 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -473.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447569 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.964 local terms energy: -146.896303 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -39.345 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -462.416505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.416505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.691276 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -124.587 Base-Backbone interact. energy: 0.159 local terms energy: -164.441487 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -38.328 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -436.984358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.772127 (E_RNA) where: Base-Base interactions energy: -285.723 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.189 local terms energy: -152.859809 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -645.756179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609410 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -178.772 Base-Backbone interact. energy: 0.008 local terms energy: -201.464308 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -52.942 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -587.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419181 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -168.806 Base-Backbone interact. energy: 2.271 local terms energy: -184.031989 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -43.551 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -580.926138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918070 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.392 local terms energy: -189.244851 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -559.674355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262585 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.504 local terms energy: -177.764310 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -560.729131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.019209 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.130 local terms energy: -179.051357 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -530.307052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684459 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.310 local terms energy: -168.276532 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.970 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -517.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699034 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.153 local terms energy: -157.721193 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.649 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -444.032353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.032353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.211436 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.121 local terms energy: -159.017805 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -437.380692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.136931 (E_RNA) where: Base-Base interactions energy: -281.127 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.261 local terms energy: -156.749214 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -31.256 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -410.472489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.472489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.262057 (E_RNA) where: Base-Base interactions energy: -281.952 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.102 local terms energy: -129.207802 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -18.912 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -633.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.509009 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -171.153 Base-Backbone interact. energy: -1.170 local terms energy: -193.189379 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.750 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -593.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281331 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -173.470 Base-Backbone interact. energy: 0.673 local terms energy: -185.099147 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -573.051398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829572 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.398 local terms energy: -184.722479 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -567.474358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434479 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.105 local terms energy: -182.367411 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -46.628 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -556.753860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447540 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -180.387 Base-Backbone interact. energy: -1.250 local terms energy: -181.432038 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -55.912 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -529.266530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684328 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.151 local terms energy: -174.957756 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -486.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881342 (E_RNA) where: Base-Base interactions energy: -336.457 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.173 local terms energy: -152.251933 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -444.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.738094 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -120.667 Base-Backbone interact. energy: -1.905 local terms energy: -138.017116 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -473.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.597568 (E_RNA) where: Base-Base interactions energy: -320.849 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.278 local terms energy: -152.470540 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -35.492 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -417.831238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.831238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.094959 (E_RNA) where: Base-Base interactions energy: -283.014 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.321 local terms energy: -134.760283 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -32.527 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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -638.741657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.741657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.408343 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.106 local terms energy: -197.867936 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -54.899 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.256502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861321 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -184.503 Base-Backbone interact. energy: -0.421 local terms energy: -199.256762 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -592.980769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397648 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.408 local terms energy: -197.212639 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -539.991741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727537 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.516 local terms energy: -175.163765 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -545.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756029 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.117 local terms energy: -178.622465 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -50.676 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -531.038423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.038423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468518 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.092 local terms energy: -175.349276 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -482.525197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.525197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410302 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.004 local terms energy: -166.732303 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.941 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -467.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.771129 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.309 local terms energy: -137.943548 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -30.514 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: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -423.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.841457 (E_RNA) where: Base-Base interactions energy: -287.529 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.264 local terms energy: -137.049157 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -403.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708026 (E_RNA) where: Base-Base interactions energy: -273.179 where: short stacking energy: -110.495 Base-Backbone interact. energy: -0.676 local terms energy: -129.853107 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -23.019 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -641.938540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.938540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716483 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.722 local terms energy: -197.654702 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -585.212718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479557 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.555 local terms energy: -197.219345 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.317866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912025 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.507 local terms energy: -195.786588 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -552.829524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544000 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.014 local terms energy: -175.526557 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -544.357259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.357259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532004 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.372 local terms energy: -184.608076 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -514.536451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.408798 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -146.760 Base-Backbone interact. energy: 3.323 local terms energy: -166.868965 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -490.094106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.094106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392999 (E_RNA) where: Base-Base interactions energy: -325.464 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.011 local terms energy: -164.917947 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -38.694 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -509.475577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225911 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -144.657 Base-Backbone interact. energy: -1.621 local terms energy: -160.386432 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -454.105364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.304288 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.227 local terms energy: -158.368941 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -35.458 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -442.419347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.419347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.908202 (E_RNA) where: Base-Base interactions energy: -301.970 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.454 local terms energy: -141.484104 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -639.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.681849 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.621 local terms energy: -192.954213 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -52.553 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -594.487392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314226 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.313 local terms energy: -184.815355 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -61.192 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -586.522661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666976 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.206 local terms energy: -190.899404 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -554.205560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271414 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.476 local terms energy: -184.746971 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -531.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179842 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.414 local terms energy: -173.013338 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -519.351490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691731 (E_RNA) where: Base-Base interactions energy: -348.538 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.319 local terms energy: -170.835549 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -43.242 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -555.979678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175661 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.768 local terms energy: -183.151097 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -490.101768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660838 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.324 local terms energy: -172.139970 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -41.545 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -456.232871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.734507 (E_RNA) where: Base-Base interactions energy: -302.863 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.704 local terms energy: -154.166790 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -422.842452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.842452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.662201 (E_RNA) where: Base-Base interactions energy: -279.299 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.534 local terms energy: -144.829524 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -639.755542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.755542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.221174 (E_RNA) where: Base-Base interactions energy: -462.567 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.722 local terms energy: -176.932702 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.019 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.349738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.349738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268544 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.172 local terms energy: -188.185240 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -571.749245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486908 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.132 local terms energy: -184.411900 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.663 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -575.530237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312599 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -171.259 Base-Backbone interact. energy: 1.606 local terms energy: -187.176570 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -53.342 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -564.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440213 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.048 local terms energy: -186.877152 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -47.655 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -494.728529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.728529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812361 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.603 local terms energy: -157.261492 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -493.239484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.312980 (E_RNA) where: Base-Base interactions energy: -331.102 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.692 local terms energy: -162.519004 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -516.703644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.703644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204910 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.296 local terms energy: -157.788846 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -441.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.461505 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -134.311 Base-Backbone interact. energy: 0.303 local terms energy: -134.154215 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.079 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -394.445966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.445966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.683235 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -109.480 Base-Backbone interact. energy: -0.442 local terms energy: -129.288769 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -24.087 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -643.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.208471 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.676 local terms energy: -202.435291 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -51.485 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087117 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.336 local terms energy: -201.296792 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -62.030 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -581.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412920 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -175.188 Base-Backbone interact. energy: 1.714 local terms energy: -180.992118 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -562.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346255 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.639 local terms energy: -183.211246 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -561.188507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031681 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.100 local terms energy: -184.538792 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -509.116174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541902 (E_RNA) where: Base-Base interactions energy: -345.920 where: short stacking energy: -139.229 Base-Backbone interact. energy: 1.515 local terms energy: -166.136788 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -43.358 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -458.597044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.597044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.964936 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.598 local terms energy: -144.542617 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -28.758 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: 399 Temperature: 1.250000 Total energy: -501.520013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439358 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.470 local terms energy: -151.634488 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -38.217 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -463.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981207 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -128.007 Base-Backbone interact. energy: 0.622 local terms energy: -152.042388 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -35.086 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: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -418.694152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.694152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.129742 (E_RNA) where: Base-Base interactions energy: -274.159 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.226 local terms energy: -144.744949 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -635.404538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.404538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739996 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.897 local terms energy: -191.074292 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.580713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190355 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.379 local terms energy: -190.084200 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -55.428 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -574.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598533 (E_RNA) where: Base-Base interactions energy: -388.328 where: short stacking energy: -170.689 Base-Backbone interact. energy: 0.185 local terms energy: -186.455587 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -54.546 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -548.292897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912505 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -149.275 Base-Backbone interact. energy: 0.239 local terms energy: -187.436671 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -543.963722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762955 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -169.905 Base-Backbone interact. energy: 0.119 local terms energy: -158.703894 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -524.961845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.147749 (E_RNA) where: Base-Base interactions energy: -345.092 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.150 local terms energy: -180.905782 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -480.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686441 (E_RNA) where: Base-Base interactions energy: -314.482 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.189 local terms energy: -167.015970 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -469.739825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.739825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.357628 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -121.247 Base-Backbone interact. energy: 0.875 local terms energy: -150.393829 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -40.253 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: 400 Temperature: 1.300000 Total energy: -450.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.963471 (E_RNA) where: Base-Base interactions energy: -300.603 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.858 local terms energy: -150.502501 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -396.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103497 (E_RNA) where: Base-Base interactions energy: -285.919 where: short stacking energy: -109.777 Base-Backbone interact. energy: -1.516 local terms energy: -109.668369 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -21.162 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -647.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.043860 (E_RNA) where: Base-Base interactions energy: -460.063 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.105 local terms energy: -188.876137 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.766307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166480 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -177.793 Base-Backbone interact. energy: -0.072 local terms energy: -194.699007 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -52.007 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -605.083957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871253 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.978 local terms energy: -194.071802 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -51.926 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -559.910032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541569 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.784 local terms energy: -184.724681 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -554.760916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280361 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.590 local terms energy: -186.577622 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -499.579907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430504 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.699 local terms energy: -153.102747 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -511.260715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.260715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866849 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.748 local terms energy: -166.825787 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -39.856 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -444.062809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.987031 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.197 local terms energy: -169.343187 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -471.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.392364 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -139.631 Base-Backbone interact. energy: 0.270 local terms energy: -154.544153 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -395.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199300 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -113.153 Base-Backbone interact. energy: 3.203 local terms energy: -134.868260 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -657.362666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.362666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.989299 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -175.124 Base-Backbone interact. energy: 0.914 local terms energy: -204.403235 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.076053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034366 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -190.867 Base-Backbone interact. energy: -0.089 local terms energy: -186.888274 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.747128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020066 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.436 local terms energy: -195.936556 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -55.647 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -578.028358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667855 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -175.929 Base-Backbone interact. energy: 0.765 local terms energy: -176.982338 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -53.255 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -531.463603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375496 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.105 local terms energy: -168.881623 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -524.813628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509426 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.059 local terms energy: -161.112314 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -524.344112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640154 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.137 local terms energy: -160.154316 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.783 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -460.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.983523 (E_RNA) where: Base-Base interactions energy: -314.791 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.457 local terms energy: -145.735360 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -450.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.417280 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -124.230 Base-Backbone interact. energy: 0.020 local terms energy: -144.930193 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -37.361 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -432.287880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.287880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.192454 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.256 local terms energy: -132.187992 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.679 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -642.511349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.511349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778737 (E_RNA) where: Base-Base interactions energy: -448.934 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.764 local terms energy: -194.080842 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -596.403076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.871245 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -182.821 Base-Backbone interact. energy: -0.282 local terms energy: -186.746059 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -569.069790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440044 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.345 local terms energy: -180.235648 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -56.757 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -565.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832592 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -163.006 Base-Backbone interact. energy: -1.047 local terms energy: -179.018564 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -506.164361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459256 (E_RNA) where: Base-Base interactions energy: -343.230 where: short stacking energy: -139.113 Base-Backbone interact. energy: -1.953 local terms energy: -161.276261 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.120 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -529.630660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399664 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.029 local terms energy: -180.585585 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -48.581 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -541.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159961 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.728 local terms energy: -178.577847 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -474.164256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.597078 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -123.894 Base-Backbone interact. energy: 0.456 local terms energy: -162.280574 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -446.202962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.202962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697054 (E_RNA) where: Base-Base interactions energy: -305.873 where: short stacking energy: -123.258 Base-Backbone interact. energy: 0.076 local terms energy: -140.900436 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -35.642 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -448.521371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.521371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659347 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -115.917 Base-Backbone interact. energy: 2.431 local terms energy: -146.979408 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -23.723 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -643.381380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.381380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.875687 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.780 local terms energy: -206.001305 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747462 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -185.572 Base-Backbone interact. energy: -0.006 local terms energy: -193.689123 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -571.770150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461748 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.462 local terms energy: -190.413394 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -58.005 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -566.176589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932317 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.362 local terms energy: -174.597305 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.680 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -545.356424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539011 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.601 local terms energy: -159.679118 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -509.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018927 (E_RNA) where: Base-Base interactions energy: -340.774 where: short stacking energy: -148.459 Base-Backbone interact. energy: -1.062 local terms energy: -168.183382 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.517 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -489.127908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.127908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068893 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.930 local terms energy: -162.864336 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -442.705553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.069486 (E_RNA) where: Base-Base interactions energy: -297.716 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.407 local terms energy: -144.946480 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -26.316 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -456.247126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.247126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575968 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.785 local terms energy: -170.733023 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -397.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.071569 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -98.525 Base-Backbone interact. energy: -1.548 local terms energy: -121.741626 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -646.373170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.373170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.332886 (E_RNA) where: Base-Base interactions energy: -449.923 where: short stacking energy: -175.814 Base-Backbone interact. energy: -2.238 local terms energy: -195.171852 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -54.744 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -591.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659869 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.179 local terms energy: -190.354693 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.599 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -577.293788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131120 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.944 local terms energy: -182.159241 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.043 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -562.175311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774295 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.190 local terms energy: -177.477942 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.932 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -546.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808868 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.784 local terms energy: -178.346935 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.493 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -514.639587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.368115 (E_RNA) where: Base-Base interactions energy: -351.978 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.100 local terms energy: -163.289577 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -46.035 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -508.140504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.087419 (E_RNA) where: Base-Base interactions energy: -349.380 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.318 local terms energy: -159.389228 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -458.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346143 (E_RNA) where: Base-Base interactions energy: -300.863 where: short stacking energy: -120.481 Base-Backbone interact. energy: -1.134 local terms energy: -156.349249 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -444.695318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.695318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.782714 (E_RNA) where: Base-Base interactions energy: -303.401 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.414 local terms energy: -141.968507 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -41.653 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -436.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.871278 (E_RNA) where: Base-Base interactions energy: -295.758 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.695 local terms energy: -141.417692 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -641.268381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.934144 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.608 local terms energy: -198.631666 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -55.120 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -582.694755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103681 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -169.918 Base-Backbone interact. energy: -1.416 local terms energy: -189.874763 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.379303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.379303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097076 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -171.375 Base-Backbone interact. energy: -1.089 local terms energy: -185.579063 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -542.794669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338018 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.673 local terms energy: -167.057507 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -51.924 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -536.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355743 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -142.931 Base-Backbone interact. energy: -1.289 local terms energy: -175.532921 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -511.600649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.600649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097412 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.707 local terms energy: -156.489913 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -489.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221734 (E_RNA) where: Base-Base interactions energy: -322.033 where: short stacking energy: -138.408 Base-Backbone interact. energy: 0.713 local terms energy: -168.901875 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -473.122947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079743 (E_RNA) where: Base-Base interactions energy: -318.764 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.812 local terms energy: -154.503809 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -447.084160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655525 (E_RNA) where: Base-Base interactions energy: -289.459 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.048 local terms energy: -158.148450 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -32.077 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -413.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.233057 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.632 local terms energy: -135.048096 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -646.029694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.029694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.708025 (E_RNA) where: Base-Base interactions energy: -452.421 where: short stacking energy: -161.560 Base-Backbone interact. energy: -1.874 local terms energy: -192.413454 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -54.697 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -585.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517949 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -178.789 Base-Backbone interact. energy: -0.307 local terms energy: -190.912348 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641837 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.451 local terms energy: -199.437287 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.231 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: 407 Temperature: 1.050000 Total energy: -572.026590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962903 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -173.764 Base-Backbone interact. energy: 0.025 local terms energy: -189.389824 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -538.725096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267209 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.122 local terms energy: -175.982972 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.285 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -513.590528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.590528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130428 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.154 local terms energy: -160.869603 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -41.004 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -476.701655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476947 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.424 local terms energy: -149.612742 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -38.784 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -483.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.909246 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.418 local terms energy: -166.802725 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.330 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -429.778479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.778479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.149887 (E_RNA) where: Base-Base interactions energy: -290.552 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.116 local terms energy: -139.482165 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.678 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: 407 Temperature: 1.350000 Total energy: -409.355841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.355841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.548051 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -113.414 Base-Backbone interact. energy: 0.824 local terms energy: -140.592049 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -29.940 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -636.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.138193 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -167.634 Base-Backbone interact. energy: -1.376 local terms energy: -190.140230 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -581.517308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409770 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.556 local terms energy: -191.252519 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.829279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653942 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.601 local terms energy: -195.498711 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -580.067334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093771 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -183.521 Base-Backbone interact. energy: -0.493 local terms energy: -191.783820 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -57.245 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -533.532762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945669 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.039 local terms energy: -177.409536 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -43.048 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: 408 Temperature: 1.150000 Total energy: -535.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.341325 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -151.394 Base-Backbone interact. energy: -1.020 local terms energy: -164.423384 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -478.636660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771262 (E_RNA) where: Base-Base interactions energy: -315.310 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.460 local terms energy: -164.000367 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -457.348326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.348326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.196691 (E_RNA) where: Base-Base interactions energy: -314.330 where: short stacking energy: -117.466 Base-Backbone interact. energy: 0.430 local terms energy: -144.295871 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -426.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.751972 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -121.958 Base-Backbone interact. energy: 0.201 local terms energy: -137.170120 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -447.065700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.163234 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.298 local terms energy: -142.002496 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -626.397736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.397736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.145314 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.908 local terms energy: -183.122779 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.757 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668478 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.032 local terms energy: -197.456121 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -51.952 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -562.119749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367678 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.034 local terms energy: -185.989589 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -559.434978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568570 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.870 local terms energy: -186.525484 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -535.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855137 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.170 local terms energy: -178.654102 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.943 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -495.931073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.931073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841838 (E_RNA) where: Base-Base interactions energy: -339.142 where: short stacking energy: -143.979 Base-Backbone interact. energy: -0.460 local terms energy: -157.239822 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -515.545336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733163 (E_RNA) where: Base-Base interactions energy: -354.925 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.471 local terms energy: -161.337692 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -465.835109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.835109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.265130 (E_RNA) where: Base-Base interactions energy: -310.087 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.354 local terms energy: -156.824832 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -441.481795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877189 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -120.241 Base-Backbone interact. energy: -1.023 local terms energy: -143.703538 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -31.662 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -407.317017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.317017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268177 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -112.142 Base-Backbone interact. energy: -1.107 local terms energy: -137.094407 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -649.969214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.969214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.572312 (E_RNA) where: Base-Base interactions energy: -455.459 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.519 local terms energy: -194.593977 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -591.020974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294610 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.266 local terms energy: -183.445671 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -569.884856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585500 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -174.858 Base-Backbone interact. energy: -1.202 local terms energy: -186.937337 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -53.591 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -562.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910311 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.002 local terms energy: -182.237309 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -53.018 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -541.689941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245397 (E_RNA) where: Base-Base interactions energy: -355.408 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.063 local terms energy: -186.774671 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.558 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -491.457010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343511 (E_RNA) where: Base-Base interactions energy: -330.684 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.421 local terms energy: -161.238046 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -516.269954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.269954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.614459 (E_RNA) where: Base-Base interactions energy: -349.692 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.251 local terms energy: -166.671924 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -43.751 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -483.500345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230228 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.434 local terms energy: -160.297956 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -410.051200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.051200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379397 (E_RNA) where: Base-Base interactions energy: -264.989 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.942 local terms energy: -144.448375 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -22.847 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -406.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.854526 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -96.812 Base-Backbone interact. energy: 0.259 local terms energy: -138.506132 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -638.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566852 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -172.516 Base-Backbone interact. energy: -1.167 local terms energy: -192.703873 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -55.917 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -583.864780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577126 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.751 local terms energy: -191.042630 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -57.161 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -580.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197666 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.050 local terms energy: -192.882254 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -52.541 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -565.677105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369601 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.926 local terms energy: -189.431488 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.275 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -540.140633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047852 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.139 local terms energy: -193.363633 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -521.102695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671898 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.276 local terms energy: -158.581768 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -487.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438183 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.972 local terms energy: -150.671955 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.116 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -498.995963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552567 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.270 local terms energy: -166.463546 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -443.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.259203 (E_RNA) where: Base-Base interactions energy: -295.250 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.562 local terms energy: -149.447448 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -397.320541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.708125 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.593 local terms energy: -128.926394 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -641.249176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.249176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.701420 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.937 local terms energy: -199.629470 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.393242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123912 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -181.870 Base-Backbone interact. energy: -0.380 local terms energy: -186.753602 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -567.361557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753679 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.635 local terms energy: -176.805461 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -569.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126691 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.420 local terms energy: -181.739248 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.880847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.880847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292641 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.526 local terms energy: -174.061776 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -43.843 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -504.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660522 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.235 local terms energy: -167.104423 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -506.530244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.530244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.593017 (E_RNA) where: Base-Base interactions energy: -351.513 where: short stacking energy: -148.176 Base-Backbone interact. energy: 0.983 local terms energy: -156.062752 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -40.248 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -488.332729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081334 (E_RNA) where: Base-Base interactions energy: -320.499 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.088 local terms energy: -168.493882 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -464.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994635 (E_RNA) where: Base-Base interactions energy: -319.398 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.441 local terms energy: -146.156089 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -400.515701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.964721 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.480 local terms energy: -142.549938 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -24.473 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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -640.566275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.566275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.175639 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -176.501 Base-Backbone interact. energy: -0.782 local terms energy: -199.065854 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -56.829 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -586.568932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255855 (E_RNA) where: Base-Base interactions energy: -390.005 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.295 local terms energy: -196.955846 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -56.714 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -534.381117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598080 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.233 local terms energy: -182.636298 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -54.472 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -569.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294714 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.142 local terms energy: -180.237809 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -562.776464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.776464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.510467 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.118 local terms energy: -166.032312 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -48.140 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -531.305754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752794 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.400 local terms energy: -172.502849 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -53.193 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -484.592270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.150266 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.680 local terms energy: -159.903476 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -472.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.284324 (E_RNA) where: Base-Base interactions energy: -328.415 where: short stacking energy: -139.147 Base-Backbone interact. energy: 3.817 local terms energy: -148.686434 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -419.934719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.934719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168126 (E_RNA) where: Base-Base interactions energy: -273.494 where: short stacking energy: -110.993 Base-Backbone interact. energy: -1.142 local terms energy: -145.531635 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -22.623 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -386.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.972768 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.371 local terms energy: -129.405786 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -641.991408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.991408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.189565 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -176.448 Base-Backbone interact. energy: -1.553 local terms energy: -200.133595 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -60.343 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -592.854602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936153 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.103 local terms energy: -185.095410 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -555.831193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860037 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.376 local terms energy: -169.837671 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -527.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.995518 (E_RNA) where: Base-Base interactions energy: -355.629 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.471 local terms energy: -172.895886 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -542.710703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447725 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.202 local terms energy: -170.218256 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -532.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.355315 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.144 local terms energy: -171.780124 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -506.933989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525069 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.221 local terms energy: -172.166684 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -44.055 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -502.240020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.240020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612553 (E_RNA) where: Base-Base interactions energy: -342.469 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.645 local terms energy: -159.498882 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -48.097 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -426.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.439469 (E_RNA) where: Base-Base interactions energy: -286.779 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.376 local terms energy: -139.284410 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -30.937 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -424.851258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.851258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.400817 (E_RNA) where: Base-Base interactions energy: -290.364 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.690 local terms energy: -134.346389 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -27.445 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -652.432668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.432668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.140215 (E_RNA) where: Base-Base interactions energy: -460.752 where: short stacking energy: -175.665 Base-Backbone interact. energy: -3.087 local terms energy: -190.302127 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.504168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.848574 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.151 local terms energy: -186.190557 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -56.446 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.458129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273339 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.006 local terms energy: -188.485164 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -544.862521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922666 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -145.051 Base-Backbone interact. energy: -1.010 local terms energy: -184.488538 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -512.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.801200 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -129.011 Base-Backbone interact. energy: -1.489 local terms energy: -175.474328 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.532 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -530.837387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448222 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.079 local terms energy: -175.840189 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -53.083 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -514.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.282419 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -142.262 Base-Backbone interact. energy: 0.846 local terms energy: -170.213380 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -503.390681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.924946 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.085 local terms energy: -142.762059 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -42.818 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -444.510776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.510776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.066787 (E_RNA) where: Base-Base interactions energy: -286.133 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.212 local terms energy: -158.721798 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -437.799521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.799521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.890782 (E_RNA) where: Base-Base interactions energy: -295.880 where: short stacking energy: -124.240 Base-Backbone interact. energy: -1.272 local terms energy: -141.738700 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -639.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.648582 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.862 local terms energy: -198.134555 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -583.670702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.670702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341681 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.397 local terms energy: -177.971691 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -53.453 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -576.473239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916546 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.113 local terms energy: -181.644867 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.048 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.133124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331810 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.512 local terms energy: -183.954461 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.362 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -534.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769655 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.328 local terms energy: -176.457443 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -46.474 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -518.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204004 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.754 local terms energy: -165.142748 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -43.392 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -521.223397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081511 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.397 local terms energy: -174.872498 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -522.172882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.172882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105015 (E_RNA) where: Base-Base interactions energy: -347.914 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.083 local terms energy: -175.108073 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -401.150364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.150364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604543 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.452 local terms energy: -142.180044 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -425.003057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.003057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.215468 (E_RNA) where: Base-Base interactions energy: -285.550 where: short stacking energy: -105.143 Base-Backbone interact. energy: -1.490 local terms energy: -139.176258 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -633.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831749 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -180.953 Base-Backbone interact. energy: -0.546 local terms energy: -194.049207 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.017991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633568 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.032 local terms energy: -193.136488 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -577.531519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494348 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.138 local terms energy: -192.324072 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -545.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087454 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.208 local terms energy: -167.397341 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.674 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: 417 Temperature: 1.100000 Total energy: -526.993168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064523 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.964 local terms energy: -160.788556 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.378 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -542.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170292 (E_RNA) where: Base-Base interactions energy: -355.549 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.297 local terms energy: -187.324258 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -496.866670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.152232 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.474 local terms energy: -164.956590 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -498.166461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552456 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -141.644 Base-Backbone interact. energy: 0.803 local terms energy: -156.447365 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -33.738 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -406.222789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.222789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.683873 (E_RNA) where: Base-Base interactions energy: -263.514 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.783 local terms energy: -142.387084 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -393.716175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.317552 (E_RNA) where: Base-Base interactions energy: -273.967 where: short stacking energy: -111.125 Base-Backbone interact. energy: 1.437 local terms energy: -121.787764 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -28.123 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -639.575755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.575755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.214207 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.409 local terms energy: -188.564507 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -575.605766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426436 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -173.307 Base-Backbone interact. energy: -1.336 local terms energy: -168.410329 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -554.040696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.040696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668666 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.379 local terms energy: -190.114396 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -555.799136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.799136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938851 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.234 local terms energy: -178.250488 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -526.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271942 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.665 local terms energy: -169.740430 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -514.868733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697029 (E_RNA) where: Base-Base interactions energy: -350.995 where: short stacking energy: -161.741 Base-Backbone interact. energy: -1.146 local terms energy: -163.555448 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -480.034292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.700373 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -146.776 Base-Backbone interact. energy: -1.597 local terms energy: -153.085685 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.141 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -487.053588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698022 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.985 local terms energy: -151.990397 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.990 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -463.108417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.424867 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.989 local terms energy: -151.133754 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.683 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -429.045142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.045142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.038605 (E_RNA) where: Base-Base interactions energy: -280.977 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.176 local terms energy: -149.885717 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -629.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510217 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.713 local terms energy: -195.542800 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -55.598 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.041217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118095 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.362 local terms energy: -197.642914 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -590.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216121 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.122 local terms energy: -200.274697 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -54.812 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -555.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393269 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.552 local terms energy: -188.792659 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -548.974483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.308509 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.582 local terms energy: -175.429432 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.185 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -515.893999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354331 (E_RNA) where: Base-Base interactions energy: -343.174 where: short stacking energy: -145.601 Base-Backbone interact. energy: -1.112 local terms energy: -173.068463 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -509.590166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075649 (E_RNA) where: Base-Base interactions energy: -353.036 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.319 local terms energy: -157.720823 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -466.490839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.490839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482435 (E_RNA) where: Base-Base interactions energy: -318.313 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.644 local terms energy: -148.525211 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -41.520 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -395.060461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.139662 (E_RNA) where: Base-Base interactions energy: -265.523 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.248 local terms energy: -130.368077 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -431.181947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.181947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613575 (E_RNA) where: Base-Base interactions energy: -278.664 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.664 local terms energy: -152.285569 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.251 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -628.863216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.863216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.432159 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.857 local terms energy: -198.963006 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -579.898308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015745 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -179.493 Base-Backbone interact. energy: -0.383 local terms energy: -180.264635 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -587.981321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188879 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.417 local terms energy: -189.892154 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -523.803138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.803138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.302404 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.684 local terms energy: -176.622635 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.155 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: 420 Temperature: 1.100000 Total energy: -542.511136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.511136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087274 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -153.657 Base-Backbone interact. energy: 1.042 local terms energy: -180.970161 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -47.912 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -526.991568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.991568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698228 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.278 local terms energy: -170.692678 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -45.350 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -532.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771390 (E_RNA) where: Base-Base interactions energy: -350.640 where: short stacking energy: -154.964 Base-Backbone interact. energy: -1.175 local terms energy: -180.955990 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.085 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -444.923610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.923610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.845488 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.392 local terms energy: -159.269855 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -42.169 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -409.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.805005 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -112.113 Base-Backbone interact. energy: 0.619 local terms energy: -143.850980 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -37.649 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -409.759529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.759529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.046417 (E_RNA) where: Base-Base interactions energy: -279.799 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.539 local terms energy: -129.709101 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -21.344 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: 421 Temperature: 0.900000 Total energy: -619.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.916500 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.044 local terms energy: -193.168665 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -57.827 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.598446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303892 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.529 local terms energy: -192.218198 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -55.171 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: 421 Temperature: 1.000000 Total energy: -570.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871999 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -157.017 Base-Backbone interact. energy: 0.057 local terms energy: -184.783081 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -577.316235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544575 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.153 local terms energy: -179.067773 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -510.408821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.408821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122587 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -135.026 Base-Backbone interact. energy: -1.001 local terms energy: -164.653856 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -34.362 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -522.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212197 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.178 local terms energy: -165.974291 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.204 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: 421 Temperature: 1.200000 Total energy: -520.275788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.035880 (E_RNA) where: Base-Base interactions energy: -351.654 where: short stacking energy: -152.425 Base-Backbone interact. energy: 2.300 local terms energy: -171.681880 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -45.016 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -464.918866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144957 (E_RNA) where: Base-Base interactions energy: -310.228 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.522 local terms energy: -154.394959 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -33.405 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -415.302661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.095510 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.782 local terms energy: -135.510605 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -413.623768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.623768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.568788 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.587 local terms energy: -138.622177 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -596.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256374 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -173.139 Base-Backbone interact. energy: -1.027 local terms energy: -191.713554 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -612.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794739 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -181.697 Base-Backbone interact. energy: -1.010 local terms energy: -181.084532 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -574.473548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196613 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.340 local terms energy: -177.758358 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -558.693596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095526 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -165.171 Base-Backbone interact. energy: -1.110 local terms energy: -186.376848 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -529.760131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.859355 (E_RNA) where: Base-Base interactions energy: -349.768 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.425 local terms energy: -180.665944 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -501.746426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.746426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215115 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.332 local terms energy: -162.722421 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -497.831266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991097 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.167 local terms energy: -167.667358 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -498.854831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.256688 (E_RNA) where: Base-Base interactions energy: -342.372 where: short stacking energy: -138.382 Base-Backbone interact. energy: 1.217 local terms energy: -158.101024 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -453.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.677409 (E_RNA) where: Base-Base interactions energy: -310.161 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.380 local terms energy: -143.136269 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -355.309842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.309842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172491 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.597 local terms energy: -116.056921 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -605.762716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871023 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.249 local terms energy: -193.684288 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.960005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662127 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.893 local terms energy: -194.417252 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -55.059 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -566.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854112 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.098 local terms energy: -181.088504 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 1.595 (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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -560.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565174 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.191 local terms energy: -183.716954 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -518.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153340 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.360 local terms energy: -171.152132 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -527.729476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.729476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.758471 (E_RNA) where: Base-Base interactions energy: -370.756 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.847 local terms energy: -157.155282 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -509.104875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479860 (E_RNA) where: Base-Base interactions energy: -341.805 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.041 local terms energy: -167.633294 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -42.314 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -482.122100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.265655 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.099 local terms energy: -168.971082 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -41.899 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -466.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010587 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.935 local terms energy: -154.321698 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -382.618257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.133874 (E_RNA) where: Base-Base interactions energy: -244.863 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.367 local terms energy: -137.903720 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -626.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.845440 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -181.157 Base-Backbone interact. energy: -1.892 local terms energy: -191.758781 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -586.044614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.044614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284757 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -185.730 Base-Backbone interact. energy: -0.060 local terms energy: -180.332371 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -572.669321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105810 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.077 local terms energy: -183.041779 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -557.523679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907443 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -158.292 Base-Backbone interact. energy: -1.106 local terms energy: -183.189325 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -539.140534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738587 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.078 local terms energy: -167.205348 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.199 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: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -508.044273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359932 (E_RNA) where: Base-Base interactions energy: -354.933 where: short stacking energy: -147.284 Base-Backbone interact. energy: 0.724 local terms energy: -155.151487 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -500.979562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660720 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.343 local terms energy: -158.282951 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -46.459 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -478.422821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.422821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.272247 (E_RNA) where: Base-Base interactions energy: -342.154 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.290 local terms energy: -136.828132 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -436.843795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.843795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.194512 (E_RNA) where: Base-Base interactions energy: -307.410 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.333 local terms energy: -129.450631 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.021 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -420.436724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.436724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.936033 (E_RNA) where: Base-Base interactions energy: -291.522 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.624 local terms energy: -129.790318 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -654.953103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.953103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.555642 (E_RNA) where: Base-Base interactions energy: -458.608 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.430 local terms energy: -196.517800 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -590.289526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425574 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.472 local terms energy: -176.239896 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -585.319166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917474 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.468 local terms energy: -182.916762 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -563.004220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922962 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.204 local terms energy: -182.153509 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -54.020 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -547.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921905 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -159.182 Base-Backbone interact. energy: -1.873 local terms energy: -177.835028 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -50.173 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: 425 Temperature: 1.150000 Total energy: -543.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043356 (E_RNA) where: Base-Base interactions energy: -361.155 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.263 local terms energy: -182.625333 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.149 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -512.230611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.885980 (E_RNA) where: Base-Base interactions energy: -335.244 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.109 local terms energy: -178.532879 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -485.321569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.321569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436521 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -132.014 Base-Backbone interact. energy: 1.564 local terms energy: -158.526776 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -473.214091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.214091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133075 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.140 local terms energy: -157.908179 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.128 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -421.374108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.374108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.106499 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.304 local terms energy: -137.273144 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.259637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.259637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034119 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.604 local terms energy: -191.835824 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -56.496 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -634.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.904534 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.411 local terms energy: -191.148647 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -577.452242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906414 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.237 local terms energy: -177.280857 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -554.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462058 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.891 local terms energy: -181.058720 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -53.090 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -551.718577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.718577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463092 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.761 local terms energy: -174.981190 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.281252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128086 (E_RNA) where: Base-Base interactions energy: -350.461 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.251 local terms energy: -184.415798 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -46.090 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -504.318505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.318505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815312 (E_RNA) where: Base-Base interactions energy: -346.567 where: short stacking energy: -133.897 Base-Backbone interact. energy: 0.059 local terms energy: -158.307118 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -34.423 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -483.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.686260 (E_RNA) where: Base-Base interactions energy: -322.294 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.128 local terms energy: -161.263964 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -42.116 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -416.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056861 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -126.803 Base-Backbone interact. energy: -1.336 local terms energy: -137.066935 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -451.358696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353196 (E_RNA) where: Base-Base interactions energy: -301.687 where: short stacking energy: -119.144 Base-Backbone interact. energy: 0.256 local terms energy: -150.922095 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -618.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.431216 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -176.129 Base-Backbone interact. energy: 0.001 local terms energy: -189.151203 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -50.503 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -646.887505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.887505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.232488 (E_RNA) where: Base-Base interactions energy: -450.626 where: short stacking energy: -180.885 Base-Backbone interact. energy: -1.525 local terms energy: -195.082139 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -60.745 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: 427 Temperature: 1.000000 Total energy: -570.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680512 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.045 local terms energy: -188.331416 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -52.696 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -569.528629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293831 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.316 local terms energy: -181.388264 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -525.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.795246 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.714 local terms energy: -164.140003 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -498.583560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600690 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.133 local terms energy: -165.151520 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -481.903215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475406 (E_RNA) where: Base-Base interactions energy: -314.609 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.971 local terms energy: -166.895672 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -36.553 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -493.757917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.757917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.906511 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.678 local terms energy: -181.168817 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -426.543053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.439946 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -118.946 Base-Backbone interact. energy: -1.172 local terms energy: -139.573443 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -455.489596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.489596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.596585 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -125.920 Base-Backbone interact. energy: -1.033 local terms energy: -156.162253 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -645.530854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.530854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.337198 (E_RNA) where: Base-Base interactions energy: -453.648 where: short stacking energy: -185.780 Base-Backbone interact. energy: 0.711 local terms energy: -193.399737 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -595.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466624 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -161.502 Base-Backbone interact. energy: 1.793 local terms energy: -200.326859 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -571.674058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421583 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.230 local terms energy: -180.269545 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.074 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.987669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129633 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -182.629 Base-Backbone interact. energy: 0.662 local terms energy: -201.146142 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -548.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959693 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -163.873 Base-Backbone interact. energy: 3.524 local terms energy: -176.754376 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -48.061 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -524.100524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.100524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534592 (E_RNA) where: Base-Base interactions energy: -359.633 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.363 local terms energy: -164.538868 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -43.441 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -512.555797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140888 (E_RNA) where: Base-Base interactions energy: -352.157 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.202 local terms energy: -160.781689 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -40.220 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -495.661942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.661942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225747 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.118 local terms energy: -159.099782 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -43.619 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -459.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.786363 (E_RNA) where: Base-Base interactions energy: -306.637 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.075 local terms energy: -152.074534 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -35.352 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -404.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.395383 (E_RNA) where: Base-Base interactions energy: -262.781 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.041 local terms energy: -141.573841 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -656.267734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.267734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.635567 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -186.088 Base-Backbone interact. energy: -0.761 local terms energy: -192.193132 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -57.814 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -597.895838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590033 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.882 local terms energy: -181.945602 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.895 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -565.527887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786277 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -155.156 Base-Backbone interact. energy: -1.982 local terms energy: -182.452272 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -46.133 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -567.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710445 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.706 local terms energy: -188.000824 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -542.654226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889563 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.500 local terms energy: -182.639343 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -494.036723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879818 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.614 local terms energy: -164.708395 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -521.869353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.486249 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -150.962 Base-Backbone interact. energy: 1.829 local terms energy: -166.583646 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -492.265901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.270534 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.094 local terms energy: -154.359930 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -437.071795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.071795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.536619 (E_RNA) where: Base-Base interactions energy: -295.282 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.983 local terms energy: -141.272326 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -29.981 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -427.894133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.894133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822520 (E_RNA) where: Base-Base interactions energy: -279.674 where: short stacking energy: -109.197 Base-Backbone interact. energy: 1.750 local terms energy: -150.899224 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -29.001 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348009 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -181.976 Base-Backbone interact. energy: -0.308 local terms energy: -189.796190 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -47.197 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -627.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.334358 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -174.038 Base-Backbone interact. energy: -1.767 local terms energy: -194.987132 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -57.162 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -613.896940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576944 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.101 local terms energy: -203.664601 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.429761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036947 (E_RNA) where: Base-Base interactions energy: -365.755 where: short stacking energy: -154.897 Base-Backbone interact. energy: 0.031 local terms energy: -185.313272 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -43.746 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -568.634928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.634928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428506 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.884 local terms energy: -179.948346 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -494.624790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.624790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145341 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.265 local terms energy: -169.347976 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.628 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: 430 Temperature: 1.200000 Total energy: -511.870443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507082 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -151.107 Base-Backbone interact. energy: -1.309 local terms energy: -171.337772 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -45.547 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -493.666478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935798 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.155 local terms energy: -147.872254 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -464.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.112640 (E_RNA) where: Base-Base interactions energy: -314.618 where: short stacking energy: -131.273 Base-Backbone interact. energy: 1.127 local terms energy: -152.622005 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -426.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.481684 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -121.298 Base-Backbone interact. energy: 0.032 local terms energy: -138.778143 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.189 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.440194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.357018 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.884 local terms energy: -195.440674 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.747 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -629.830825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.830825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.907937 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -181.223 Base-Backbone interact. energy: -0.079 local terms energy: -184.844122 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.710236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241828 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.104 local terms energy: -191.133812 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -557.367643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111392 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.202 local terms energy: -186.876789 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -53.928 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -545.530417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325666 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -147.729 Base-Backbone interact. energy: 1.597 local terms energy: -177.064327 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -42.910 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -522.321941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956250 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -153.135 Base-Backbone interact. energy: 3.189 local terms energy: -172.432360 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -489.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702493 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -147.922 Base-Backbone interact. energy: 0.530 local terms energy: -148.784836 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -477.960511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239784 (E_RNA) where: Base-Base interactions energy: -336.157 where: short stacking energy: -138.999 Base-Backbone interact. energy: 3.759 local terms energy: -145.841711 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -34.053 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -444.064928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.438639 (E_RNA) where: Base-Base interactions energy: -296.053 where: short stacking energy: -125.214 Base-Backbone interact. energy: -1.075 local terms energy: -147.310219 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -41.457 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -437.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.262713 (E_RNA) where: Base-Base interactions energy: -302.242 where: short stacking energy: -119.786 Base-Backbone interact. energy: 2.305 local terms energy: -137.325367 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -37.892 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -646.245648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.245648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750514 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.281 local terms energy: -191.072140 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -54.764 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -600.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759372 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.148 local terms energy: -192.074152 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -57.141 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -578.858500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715055 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.175 local terms energy: -189.045833 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -556.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838257 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.035 local terms energy: -181.214420 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -545.300799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.300799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417005 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.184 local terms energy: -176.210611 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -511.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.393405 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -148.187 Base-Backbone interact. energy: -1.135 local terms energy: -172.278807 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -484.731068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082946 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.644 local terms energy: -157.552951 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -483.665490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125997 (E_RNA) where: Base-Base interactions energy: -335.409 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.406 local terms energy: -149.122692 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.321 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -457.583755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.583755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824519 (E_RNA) where: Base-Base interactions energy: -304.119 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.289 local terms energy: -154.417153 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -466.740199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.740199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649439 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -133.666 Base-Backbone interact. energy: 0.019 local terms energy: -154.900180 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.383 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -662.673794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.673794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.436554 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.657 local terms energy: -212.852002 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -594.246704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818844 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -177.984 Base-Backbone interact. energy: 0.330 local terms energy: -189.384080 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -578.634375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466012 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -178.359 Base-Backbone interact. energy: 0.484 local terms energy: -189.402304 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -561.758756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782483 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.604 local terms energy: -169.501240 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -556.826929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526526 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.266 local terms energy: -186.148873 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -54.552 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -499.894311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.894311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.201926 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -133.576 Base-Backbone interact. energy: -1.438 local terms energy: -171.229830 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -36.011 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: 433 Temperature: 1.200000 Total energy: -486.319214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500578 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.776 local terms energy: -160.162257 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -31.835 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -450.296013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.296013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209343 (E_RNA) where: Base-Base interactions energy: -307.914 where: short stacking energy: -126.006 Base-Backbone interact. energy: -1.925 local terms energy: -141.370336 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -450.417010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.248850 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.322 local terms energy: -134.562534 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -422.882380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.882380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.050827 (E_RNA) where: Base-Base interactions energy: -290.603 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.057 local terms energy: -132.391592 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -26.231 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -647.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.939775 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -179.654 Base-Backbone interact. energy: -0.205 local terms energy: -191.843218 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.334 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761034 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -179.717 Base-Backbone interact. energy: -0.375 local terms energy: -208.670695 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -53.573 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -582.365453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424497 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.307 local terms energy: -182.013155 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -554.344432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.131675 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -152.828 Base-Backbone interact. energy: 1.053 local terms energy: -178.850806 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -543.963948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.981602 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.555 local terms energy: -176.834054 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -517.123675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.123675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686951 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.961 local terms energy: -163.275263 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -467.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420949 (E_RNA) where: Base-Base interactions energy: -314.072 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.557 local terms energy: -152.792287 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -440.555299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.950897 (E_RNA) where: Base-Base interactions energy: -303.552 where: short stacking energy: -120.180 Base-Backbone interact. energy: 0.113 local terms energy: -137.512191 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -33.492 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -436.592619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.592619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.084899 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -114.344 Base-Backbone interact. energy: 1.793 local terms energy: -153.603835 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -35.743 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -480.847501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.847501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362834 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.570 local terms energy: -146.651392 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -646.523575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.523575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.150106 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.918 local terms energy: -201.204469 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -612.759355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495102 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -194.614 Base-Backbone interact. energy: -0.655 local terms energy: -184.084628 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -582.351597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561842 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.100 local terms energy: -193.873903 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -561.773219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768165 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.161 local terms energy: -186.706097 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -536.849106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753340 (E_RNA) where: Base-Base interactions energy: -357.171 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.125 local terms energy: -180.456459 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.590 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -518.920931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.176667 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -152.667 Base-Backbone interact. energy: 1.075 local terms energy: -160.773331 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -460.206242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.820315 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.287 local terms energy: -144.847426 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -40.735 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -461.159147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391564 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.934 local terms energy: -161.795517 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -36.218 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -432.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.052910 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.456 local terms energy: -151.168520 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -26.865 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -446.125707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.125707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.255543 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -124.549 Base-Backbone interact. energy: 1.272 local terms energy: -138.550752 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -34.625 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -645.812974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.812974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.521997 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.201 local terms energy: -203.285445 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -55.009 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -584.942545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124440 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.212 local terms energy: -197.423383 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -53.258 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -551.663252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.117076 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.011 local terms energy: -175.533022 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -55.070 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.978791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522419 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.124 local terms energy: -172.625497 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -46.080 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -548.054296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096268 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.305 local terms energy: -174.216453 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -516.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067806 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.195 local terms energy: -158.975719 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.796 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -457.760657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.760657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.184189 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.157 local terms energy: -166.552896 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -38.476 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -452.879152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.879152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.043874 (E_RNA) where: Base-Base interactions energy: -303.718 where: short stacking energy: -129.418 Base-Backbone interact. energy: -0.172 local terms energy: -149.153653 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -40.094 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -463.821826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.821826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.708738 (E_RNA) where: Base-Base interactions energy: -309.454 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.119 local terms energy: -155.136454 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -410.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.125597 (E_RNA) where: Base-Base interactions energy: -275.357 where: short stacking energy: -114.350 Base-Backbone interact. energy: -1.097 local terms energy: -134.671884 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -642.040002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.040002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.409145 (E_RNA) where: Base-Base interactions energy: -461.507 where: short stacking energy: -178.554 Base-Backbone interact. energy: -1.545 local terms energy: -180.357025 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -588.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635865 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -171.542 Base-Backbone interact. energy: -1.657 local terms energy: -188.697082 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -54.342 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -574.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883131 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.744 local terms energy: -186.610917 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.182 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -566.167972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.167972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755990 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -161.000 Base-Backbone interact. energy: -1.315 local terms energy: -183.433398 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -541.040091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427054 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.949 local terms energy: -171.980109 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -43.674 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: 437 Temperature: 1.150000 Total energy: -524.244477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.916311 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.276 local terms energy: -155.295135 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -42.964 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -443.100889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.100889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.509230 (E_RNA) where: Base-Base interactions energy: -288.917 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.171 local terms energy: -154.421559 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -32.530 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -469.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005409 (E_RNA) where: Base-Base interactions energy: -320.487 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.449 local terms energy: -150.069208 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -443.753902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.753902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328677 (E_RNA) where: Base-Base interactions energy: -290.099 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.162 local terms energy: -154.067184 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -437.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.996644 (E_RNA) where: Base-Base interactions energy: -302.547 where: short stacking energy: -113.493 Base-Backbone interact. energy: 0.560 local terms energy: -136.009795 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.452 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -636.044174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.258776 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -178.385 Base-Backbone interact. energy: -0.291 local terms energy: -181.030856 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -581.663190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786750 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.351 local terms energy: -174.708034 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.633852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594689 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -180.706 Base-Backbone interact. energy: -0.178 local terms energy: -190.871917 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -567.211583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359618 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.885 local terms energy: -190.436547 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -546.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995691 (E_RNA) where: Base-Base interactions energy: -362.585 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.186 local terms energy: -184.223997 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.938 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -510.742715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.742715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.071114 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.061 local terms energy: -158.659432 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.660 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: 438 Temperature: 1.200000 Total energy: -460.782106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.782106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512034 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.225 local terms energy: -138.716391 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -463.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104028 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.420 local terms energy: -142.754954 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.817 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -419.395778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.395778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.037696 (E_RNA) where: Base-Base interactions energy: -275.469 where: short stacking energy: -119.598 Base-Backbone interact. energy: 0.068 local terms energy: -144.636501 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -436.650865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.650865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523557 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -123.407 Base-Backbone interact. energy: 0.491 local terms energy: -149.466769 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -640.299740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.299740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.250346 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.518 local terms energy: -205.431606 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -578.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396132 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.275 local terms energy: -183.632013 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -581.307597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034849 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.134 local terms energy: -193.498998 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -54.929 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -565.782903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106995 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.208 local terms energy: -175.180670 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.191 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -552.175479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242090 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.036 local terms energy: -178.894045 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -49.306 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -498.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.460308 (E_RNA) where: Base-Base interactions energy: -332.918 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.407 local terms energy: -165.135022 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -37.580 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -511.719827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.684787 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -145.540 Base-Backbone interact. energy: -1.215 local terms energy: -164.922025 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -441.470988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.470988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.307609 (E_RNA) where: Base-Base interactions energy: -294.102 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.624 local terms energy: -147.581464 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -419.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.657469 (E_RNA) where: Base-Base interactions energy: -272.927 where: short stacking energy: -114.185 Base-Backbone interact. energy: 2.707 local terms energy: -149.437998 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -401.159705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.159705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.452828 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.742 local terms energy: -130.535567 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -643.736986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.736986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.456018 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -176.676 Base-Backbone interact. energy: 0.610 local terms energy: -190.629358 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -56.957 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -584.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968396 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.254 local terms energy: -191.825439 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -589.875355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869529 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.100 local terms energy: -185.868479 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -577.880820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049262 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -156.912 Base-Backbone interact. energy: -1.292 local terms energy: -193.293505 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -545.047016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.656285 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.106 local terms energy: -157.685931 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -46.553 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -482.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.468164 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.223 local terms energy: -173.345182 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -523.804343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.804343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.966943 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.557 local terms energy: -174.538462 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -446.223235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.223235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.485437 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.239 local terms energy: -138.898896 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -30.215 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -477.211709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.211709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458306 (E_RNA) where: Base-Base interactions energy: -317.687 where: short stacking energy: -143.463 Base-Backbone interact. energy: 0.317 local terms energy: -161.087755 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -41.725 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -401.384552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.384552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.689214 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -109.825 Base-Backbone interact. energy: 2.475 local terms energy: -123.485592 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.932 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -641.278489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860495 (E_RNA) where: Base-Base interactions energy: -453.904 where: short stacking energy: -175.109 Base-Backbone interact. energy: 0.730 local terms energy: -188.686523 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -54.727 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -584.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729151 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.455 local terms energy: -186.039398 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -578.217386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447205 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -169.364 Base-Backbone interact. energy: 0.236 local terms energy: -183.054359 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -577.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033526 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.276 local terms energy: -181.694150 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -547.506663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.506663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943269 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.038 local terms energy: -175.472291 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.108 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -493.703597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.703597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309656 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.317 local terms energy: -158.073157 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -518.653931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.980219 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.169 local terms energy: -168.713697 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -472.064278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.064278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.692812 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.139 local terms energy: -162.973087 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -41.376 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -426.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.941861 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.662 local terms energy: -143.590186 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -442.072230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.072230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097310 (E_RNA) where: Base-Base interactions energy: -294.293 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.573 local terms energy: -149.231115 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -639.355750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.355750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.174872 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -184.526 Base-Backbone interact. energy: 0.201 local terms energy: -193.698681 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -60.501 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -586.171703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381520 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.055 local terms energy: -176.653956 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.864562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546196 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -164.928 Base-Backbone interact. energy: 1.250 local terms energy: -189.854628 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -574.965428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512804 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.883 local terms energy: -183.807859 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.243648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772728 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -162.659 Base-Backbone interact. energy: 1.004 local terms energy: -175.659529 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.921 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -486.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385164 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.801 local terms energy: -151.140742 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.755 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -469.885649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.885649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.385649 (E_RNA) where: Base-Base interactions energy: -318.393 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.538 local terms energy: -151.454963 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -36.407 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -491.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.675255 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.642 local terms energy: -174.091403 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -429.626891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.626891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.531509 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -121.298 Base-Backbone interact. energy: -1.098 local terms energy: -154.674246 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -31.189 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -411.811523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.811523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.745658 (E_RNA) where: Base-Base interactions energy: -274.380 where: short stacking energy: -111.604 Base-Backbone interact. energy: -1.472 local terms energy: -138.894233 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -636.336807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.336807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.983232 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.821 local terms energy: -205.345995 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -58.584 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -586.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567238 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -180.904 Base-Backbone interact. energy: -0.188 local terms energy: -191.157667 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -572.390972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242060 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.865 local terms energy: -180.764586 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.770 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -555.271193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478415 (E_RNA) where: Base-Base interactions energy: -368.619 where: short stacking energy: -158.874 Base-Backbone interact. energy: 1.097 local terms energy: -188.956164 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -542.637942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047178 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.518 local terms energy: -173.214508 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -490.121845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545064 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.301 local terms energy: -161.438222 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -42.419 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -478.494236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637646 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.178 local terms energy: -155.560865 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -42.958 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -479.875119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.875119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142293 (E_RNA) where: Base-Base interactions energy: -328.004 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.025 local terms energy: -153.113414 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -450.246165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.246165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.109093 (E_RNA) where: Base-Base interactions energy: -307.311 where: short stacking energy: -135.596 Base-Backbone interact. energy: -1.213 local terms energy: -143.584513 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -388.974488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.382838 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -110.948 Base-Backbone interact. energy: 1.691 local terms energy: -129.445397 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -21.077 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -636.508092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.508092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.583913 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -174.808 Base-Backbone interact. energy: -2.531 local terms energy: -200.760360 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -582.990195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266065 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -176.663 Base-Backbone interact. energy: 1.890 local terms energy: -186.405982 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -589.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693317 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.201 local terms energy: -178.557477 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -53.291 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -557.015194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226761 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.062 local terms energy: -178.897270 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.203285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842788 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.747 local terms energy: -170.030179 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -44.665 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.373017 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.248 local terms energy: -176.141925 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -447.380573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154151 (E_RNA) where: Base-Base interactions energy: -297.989 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.537 local terms energy: -149.628031 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -37.228 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -505.992517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888195 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -141.128 Base-Backbone interact. energy: -1.207 local terms energy: -170.939698 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -447.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912426 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -118.965 Base-Backbone interact. energy: 0.589 local terms energy: -144.055658 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -33.891 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -389.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789995 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.209 local terms energy: -134.180454 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -634.151358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.175578 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -172.949 Base-Backbone interact. energy: 0.116 local terms energy: -199.649405 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -53.507 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.515114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549180 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -184.385 Base-Backbone interact. energy: -0.040 local terms energy: -184.982509 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.141525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107243 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -177.465 Base-Backbone interact. energy: -0.190 local terms energy: -178.529431 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.823 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -570.954405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845344 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.260 local terms energy: -183.040236 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -48.984 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -532.473588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.006601 (E_RNA) where: Base-Base interactions energy: -354.929 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.351 local terms energy: -177.726643 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.080 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -535.189019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.189019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109544 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.031 local terms energy: -172.165330 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -498.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.394662 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.423 local terms energy: -164.448060 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -487.987035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752618 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -139.942 Base-Backbone interact. energy: 1.438 local terms energy: -158.463233 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -433.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.690150 (E_RNA) where: Base-Base interactions energy: -291.067 where: short stacking energy: -118.910 Base-Backbone interact. energy: 0.102 local terms energy: -142.725203 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -31.959 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -426.001759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.001759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.462148 (E_RNA) where: Base-Base interactions energy: -279.374 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.645 local terms energy: -146.442925 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -30.283 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -637.084092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.084092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.252092 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.870 local terms energy: -203.709920 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.468726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376194 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.311 local terms energy: -193.052909 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -583.194475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038027 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.217 local terms energy: -195.371198 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -53.987 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -552.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355976 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.720 local terms energy: -180.296335 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -521.829436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861645 (E_RNA) where: Base-Base interactions energy: -353.805 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.567 local terms energy: -168.489639 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -517.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442553 (E_RNA) where: Base-Base interactions energy: -348.264 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.150 local terms energy: -171.028744 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -500.352222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698136 (E_RNA) where: Base-Base interactions energy: -330.593 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.178 local terms energy: -169.927188 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -43.788 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -491.492589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118605 (E_RNA) where: Base-Base interactions energy: -336.056 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.089 local terms energy: -155.974137 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -43.102 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -453.965327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147375 (E_RNA) where: Base-Base interactions energy: -299.483 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.825 local terms energy: -153.838991 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -32.326 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -432.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209848 (E_RNA) where: Base-Base interactions energy: -277.879 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.974 local terms energy: -154.356771 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -632.661156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.661156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.725733 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -170.627 Base-Backbone interact. energy: -1.336 local terms energy: -206.750656 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -51.393 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.674393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607993 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -184.089 Base-Backbone interact. energy: 0.301 local terms energy: -197.542268 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -563.432584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406373 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.348 local terms energy: -174.817387 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -559.462250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250065 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -165.442 Base-Backbone interact. energy: 0.452 local terms energy: -189.254669 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -56.330 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -545.844265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047687 (E_RNA) where: Base-Base interactions energy: -379.210 where: short stacking energy: -168.574 Base-Backbone interact. energy: 0.436 local terms energy: -167.273285 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.723 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -487.796816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058200 (E_RNA) where: Base-Base interactions energy: -335.516 where: short stacking energy: -139.712 Base-Backbone interact. energy: -1.712 local terms energy: -150.829358 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.563 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -474.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.262860 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -133.093 Base-Backbone interact. energy: -1.339 local terms energy: -135.836308 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -471.810776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.810776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.197598 (E_RNA) where: Base-Base interactions energy: -319.590 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.756 local terms energy: -152.850883 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -448.111154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.111154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.286577 (E_RNA) where: Base-Base interactions energy: -297.194 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.100 local terms energy: -151.992943 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -444.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.145243 (E_RNA) where: Base-Base interactions energy: -301.564 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.521 local terms energy: -143.059925 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.704 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -611.310282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144616 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -172.605 Base-Backbone interact. energy: 0.415 local terms energy: -204.098200 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -626.641156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.641156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.211243 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.797 local terms energy: -201.012752 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -57.955 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -575.887369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155708 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.497 local terms energy: -190.187116 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -55.140 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -553.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715864 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.521 local terms energy: -188.019073 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -550.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784210 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.019 local terms energy: -174.220010 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -528.819344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094789 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -152.844 Base-Backbone interact. energy: 0.787 local terms energy: -156.499293 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.560 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -478.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079201 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.922 local terms energy: -148.851707 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -442.660923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.403064 (E_RNA) where: Base-Base interactions energy: -290.613 where: short stacking energy: -115.836 Base-Backbone interact. energy: -1.042 local terms energy: -151.748477 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -31.615 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -436.817637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.334493 (E_RNA) where: Base-Base interactions energy: -277.187 where: short stacking energy: -119.897 Base-Backbone interact. energy: 2.040 local terms energy: -162.186830 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -437.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.699000 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.174 local terms energy: -135.387817 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -608.239884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473583 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.383 local terms energy: -205.335116 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -613.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.920153 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.544 local terms energy: -179.318342 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -47.436 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -582.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887839 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -173.415 Base-Backbone interact. energy: 0.348 local terms energy: -194.310910 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.876203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.876203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902463 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.184 local terms energy: -178.946253 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -54.341 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -550.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180425 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.169 local terms energy: -178.236666 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -533.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.369708 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.261 local terms energy: -172.029210 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -485.594003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460903 (E_RNA) where: Base-Base interactions energy: -323.375 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.037 local terms energy: -163.049313 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -455.301717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.301717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.604389 (E_RNA) where: Base-Base interactions energy: -317.171 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.410 local terms energy: -138.023529 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -424.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.115604 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.340 local terms energy: -130.998453 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -436.034170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.034170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.502086 (E_RNA) where: Base-Base interactions energy: -282.455 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.465 local terms energy: -154.582279 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -631.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646004 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -170.948 Base-Backbone interact. energy: -1.364 local terms energy: -200.138928 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.500 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.885432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063735 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.532 local terms energy: -199.107122 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -566.791230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128212 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.961 local terms energy: -179.122259 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -44.703 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -562.088125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625269 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.625 local terms energy: -180.195944 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -544.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179549 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.217 local terms energy: -180.687051 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.363 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: 450 Temperature: 1.150000 Total energy: -544.279686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295361 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.201 local terms energy: -188.273002 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -491.028755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.028755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572255 (E_RNA) where: Base-Base interactions energy: -324.327 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.422 local terms energy: -166.823467 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -42.512 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -446.017189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.017189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002221 (E_RNA) where: Base-Base interactions energy: -287.218 where: short stacking energy: -128.052 Base-Backbone interact. energy: 0.683 local terms energy: -163.467145 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -505.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.285007 (E_RNA) where: Base-Base interactions energy: -333.211 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.244 local terms energy: -172.829890 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -406.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.901252 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -124.288 Base-Backbone interact. energy: 0.470 local terms energy: -122.612204 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -646.395213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.395213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.710582 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.475 local terms energy: -202.163570 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358090 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -183.660 Base-Backbone interact. energy: 1.178 local terms energy: -184.222313 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.929 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -593.651126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820082 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -180.249 Base-Backbone interact. energy: -1.357 local terms energy: -194.071604 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -54.427 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -565.137091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847633 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.053 local terms energy: -179.297058 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -531.607854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.607854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.373735 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -150.648 Base-Backbone interact. energy: 0.014 local terms energy: -163.950438 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.434 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -515.011608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.011608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.541203 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.254 local terms energy: -164.402590 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -47.569 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -524.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.511424 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.826 local terms energy: -151.458667 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -438.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.672151 (E_RNA) where: Base-Base interactions energy: -299.210 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.904 local terms energy: -140.366351 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -440.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.942472 (E_RNA) where: Base-Base interactions energy: -303.813 where: short stacking energy: -105.794 Base-Backbone interact. energy: -1.687 local terms energy: -136.442502 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -409.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.088173 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.908 local terms energy: -138.512603 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -651.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.266118 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -181.811 Base-Backbone interact. energy: -1.154 local terms energy: -202.273180 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -582.187344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726863 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -174.188 Base-Backbone interact. energy: 0.079 local terms energy: -177.779419 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -601.427041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120169 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -167.493 Base-Backbone interact. energy: -1.095 local terms energy: -193.361996 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -56.795 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -557.290062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337245 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.155 local terms energy: -177.371126 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -536.840390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404080 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -156.275 Base-Backbone interact. energy: 3.834 local terms energy: -189.338332 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -503.421386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.421386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502159 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.321 local terms energy: -162.904636 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.634 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -513.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581765 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.199 local terms energy: -160.723712 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -460.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.061176 (E_RNA) where: Base-Base interactions energy: -293.091 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.639 local terms energy: -167.330762 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -438.013679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.013679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.167962 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -121.393 Base-Backbone interact. energy: 0.783 local terms energy: -147.895769 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -411.911456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.911456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.303767 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.198 local terms energy: -132.395775 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -653.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.939803 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.443 local terms energy: -200.982040 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -53.560 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.540988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960423 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -185.754 Base-Backbone interact. energy: 0.446 local terms energy: -185.564773 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -589.764779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713925 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -179.936 Base-Backbone interact. energy: 0.032 local terms energy: -187.871233 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -559.300040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579107 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.583 local terms energy: -184.924709 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -49.148 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -525.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.602025 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.604 local terms energy: -155.975825 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -43.241 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -508.464158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.464158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.051977 (E_RNA) where: Base-Base interactions energy: -350.145 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.190 local terms energy: -158.716941 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -490.031466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.493858 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.073 local terms energy: -156.478394 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.443 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -474.790440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.212364 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.774 local terms energy: -152.641880 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -34.008 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -438.610409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.103448 (E_RNA) where: Base-Base interactions energy: -295.699 where: short stacking energy: -121.321 Base-Backbone interact. energy: 0.247 local terms energy: -143.651508 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -37.057 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: 453 Temperature: 1.350000 Total energy: -401.711488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.711488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.445592 (E_RNA) where: Base-Base interactions energy: -285.367 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.290 local terms energy: -116.788110 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -24.855 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -642.918660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.918660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.122204 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.553 local terms energy: -198.225379 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -55.063 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.728345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989749 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -180.193 Base-Backbone interact. energy: 1.117 local terms energy: -196.859248 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -572.994778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178307 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.275 local terms energy: -183.431240 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -558.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664993 (E_RNA) where: Base-Base interactions energy: -380.407 where: short stacking energy: -174.779 Base-Backbone interact. energy: 0.577 local terms energy: -179.834898 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -517.460957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.460957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040525 (E_RNA) where: Base-Base interactions energy: -351.896 where: short stacking energy: -129.508 Base-Backbone interact. energy: -1.159 local terms energy: -164.985673 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.603 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -534.886044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.379919 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -143.787 Base-Backbone interact. energy: 0.567 local terms energy: -158.753823 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -503.350472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394246 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.119 local terms energy: -171.086967 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -502.829931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438280 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.439 local terms energy: -151.054043 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -455.352287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.352287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.804659 (E_RNA) where: Base-Base interactions energy: -300.346 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.687 local terms energy: -155.771517 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -405.722308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.722308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.897782 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.351 local terms energy: -143.637063 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -644.351219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.351219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.416659 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -179.828 Base-Backbone interact. energy: -0.430 local terms energy: -197.025244 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -591.287340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167883 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.023 local terms energy: -192.057452 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -572.408557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183380 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -172.036 Base-Backbone interact. energy: 0.098 local terms energy: -180.054826 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -52.766 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -563.472897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723990 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.019 local terms energy: -180.139976 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -511.052040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062837 (E_RNA) where: Base-Base interactions energy: -325.721 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.896 local terms energy: -184.446253 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.844 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -517.014529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104660 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.348 local terms energy: -171.502746 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -500.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906585 (E_RNA) where: Base-Base interactions energy: -330.198 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.561 local terms energy: -170.147332 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -46.675 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -470.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616815 (E_RNA) where: Base-Base interactions energy: -334.182 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.361 local terms energy: -137.073814 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -458.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591626 (E_RNA) where: Base-Base interactions energy: -313.150 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.788 local terms energy: -145.653897 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -420.814087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.814087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.729288 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.333 local terms energy: -131.524524 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -654.520805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.520805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.308068 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -187.948 Base-Backbone interact. energy: -0.721 local terms energy: -196.538305 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -58.621 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.013671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579302 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.974 local terms energy: -183.874021 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.293516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875200 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.402 local terms energy: -189.296035 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -561.725250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510709 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.229 local terms energy: -185.259427 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -538.305513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334350 (E_RNA) where: Base-Base interactions energy: -360.387 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.465 local terms energy: -178.482250 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -519.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.026521 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -153.794 Base-Backbone interact. energy: 0.217 local terms energy: -173.748131 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -42.515 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -491.674067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939219 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.495 local terms energy: -162.993203 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -456.225447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.225447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.230027 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.643 local terms energy: -156.525776 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -30.495 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -466.023208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.913151 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.233 local terms energy: -157.609100 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -413.884530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.884530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.409104 (E_RNA) where: Base-Base interactions energy: -282.077 where: short stacking energy: -128.734 Base-Backbone interact. energy: 0.246 local terms energy: -132.578399 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -32.221 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -651.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.891822 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.713 local terms energy: -203.091599 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -55.293 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: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.693253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.744505 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -179.646 Base-Backbone interact. energy: -0.154 local terms energy: -188.911813 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -584.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303163 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.871 local terms energy: -174.094125 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -564.981366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843802 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.519 local terms energy: -178.222993 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -52.407 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -547.854275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.032149 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -165.956 Base-Backbone interact. energy: -1.217 local terms energy: -171.753555 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -518.248780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480163 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.085 local terms energy: -170.185815 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.078 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -501.241757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.241757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801354 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -146.226 Base-Backbone interact. energy: 0.187 local terms energy: -164.683948 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -497.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.534874 (E_RNA) where: Base-Base interactions energy: -333.414 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.143 local terms energy: -164.978323 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -52.515 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -437.956486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.264186 (E_RNA) where: Base-Base interactions energy: -289.001 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.008 local terms energy: -150.255170 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -430.761812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.761812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.114270 (E_RNA) where: Base-Base interactions energy: -297.990 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.409 local terms energy: -132.715758 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -30.657 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -649.462892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.667819 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -181.495 Base-Backbone interact. energy: 0.133 local terms energy: -197.822152 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -581.776937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250666 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.097 local terms energy: -179.622967 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -569.043027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438555 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -155.490 Base-Backbone interact. energy: 0.161 local terms energy: -187.850571 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -556.492853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569605 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.701 local terms energy: -174.340970 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -540.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391940 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.165 local terms energy: -166.007079 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -533.502097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.502097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424558 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.264 local terms energy: -172.699324 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -43.359 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: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -524.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.817505 (E_RNA) where: Base-Base interactions energy: -363.567 where: short stacking energy: -154.305 Base-Backbone interact. energy: 0.207 local terms energy: -161.456613 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -52.842 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -457.832031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.455380 (E_RNA) where: Base-Base interactions energy: -305.574 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.396 local terms energy: -152.485976 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -422.868189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.868189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.148802 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -113.587 Base-Backbone interact. energy: 0.710 local terms energy: -151.913851 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 4.281 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -424.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826794 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.503 local terms energy: -155.466002 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -27.203 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -638.141322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.141322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762142 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.809 local terms energy: -198.667999 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -58.114 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -580.099478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708981 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.214 local terms energy: -182.370115 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -57.206 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -564.594025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010923 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.035 local terms energy: -184.440041 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.281 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.068865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399477 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.141 local terms energy: -186.065328 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -526.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395148 (E_RNA) where: Base-Base interactions energy: -344.060 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.828 local terms energy: -182.507088 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -538.512947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530905 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.098 local terms energy: -174.612231 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -492.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.809304 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -138.229 Base-Backbone interact. energy: 1.103 local terms energy: -154.771579 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -456.023771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.023771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.191921 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.165 local terms energy: -155.371254 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -484.032709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.032709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663993 (E_RNA) where: Base-Base interactions energy: -319.246 where: short stacking energy: -143.715 Base-Backbone interact. energy: -1.438 local terms energy: -163.980230 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -49.736 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -420.577728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866860 (E_RNA) where: Base-Base interactions energy: -277.318 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.217 local terms energy: -144.332718 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -26.435 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -593.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023091 (E_RNA) where: Base-Base interactions energy: -407.611 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.838 local terms energy: -186.574126 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -637.706855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.706855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.666996 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -178.932 Base-Backbone interact. energy: -1.856 local terms energy: -193.836451 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -55.939 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: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -566.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666159 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.102 local terms energy: -193.573209 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.569 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -556.138760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.138760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616847 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.409 local terms energy: -186.824743 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -532.538264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.538264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211882 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -156.876 Base-Backbone interact. energy: 0.396 local terms energy: -182.705616 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -528.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283647 (E_RNA) where: Base-Base interactions energy: -355.588 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.117 local terms energy: -172.578197 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -55.316 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -498.673762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.673762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042654 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.150 local terms energy: -149.955206 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -445.669884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.669884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.936972 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.593 local terms energy: -155.173469 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -447.976749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.976749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.981217 (E_RNA) where: Base-Base interactions energy: -296.075 where: short stacking energy: -122.409 Base-Backbone interact. energy: 0.940 local terms energy: -153.846589 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -420.921553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.921553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.147061 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.857 local terms energy: -134.527609 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -29.989 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -595.499658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096174 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -181.548 Base-Backbone interact. energy: -0.888 local terms energy: -185.189274 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.206 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -637.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.038346 (E_RNA) where: Base-Base interactions energy: -448.987 where: short stacking energy: -187.189 Base-Backbone interact. energy: 0.785 local terms energy: -190.836631 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -56.424 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.758312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704319 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -177.211 Base-Backbone interact. energy: 0.143 local terms energy: -186.692293 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -576.556710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212607 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.105 local terms energy: -184.631071 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -528.233400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183991 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -149.803 Base-Backbone interact. energy: 1.330 local terms energy: -178.347917 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -528.228184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.228184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669330 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.542 local terms energy: -185.393847 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -51.380 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -516.260122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.260122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.624742 (E_RNA) where: Base-Base interactions energy: -353.488 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.041 local terms energy: -163.095982 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -45.292 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -480.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.932885 (E_RNA) where: Base-Base interactions energy: -327.808 where: short stacking energy: -133.543 Base-Backbone interact. energy: 0.274 local terms energy: -153.398678 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -40.149 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -451.585042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.183536 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -124.510 Base-Backbone interact. energy: 3.351 local terms energy: -139.507274 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.816 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -448.989861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.989861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.361237 (E_RNA) where: Base-Base interactions energy: -309.425 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.382 local terms energy: -139.554758 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -44.453 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -645.266338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.266338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.693769 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.756 local terms energy: -197.625054 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -586.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572337 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.677 local terms energy: -190.493997 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -583.419893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811163 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.315 local terms energy: -179.756607 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -49.263 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -542.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657793 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.136 local terms energy: -182.267979 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.825 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -544.262836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.262836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.347474 (E_RNA) where: Base-Base interactions energy: -367.413 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.723 local terms energy: -177.211042 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -497.090547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.090547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.667675 (E_RNA) where: Base-Base interactions energy: -328.160 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.796 local terms energy: -168.711488 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.812 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -514.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.463835 (E_RNA) where: Base-Base interactions energy: -337.046 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.022 local terms energy: -177.396586 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -483.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515256 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -141.855 Base-Backbone interact. energy: 0.304 local terms energy: -163.615653 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -487.502551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907826 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -145.899 Base-Backbone interact. energy: 0.891 local terms energy: -157.746758 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -46.436 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: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -414.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.929204 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -114.503 Base-Backbone interact. energy: 1.380 local terms energy: -139.903437 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -638.316559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.316559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.807589 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -181.563 Base-Backbone interact. energy: -1.504 local terms energy: -194.805757 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -55.942 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -572.068277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550560 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.010 local terms energy: -193.275915 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -571.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046834 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.384 local terms energy: -175.649992 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -564.261940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.261940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907935 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -161.645 Base-Backbone interact. energy: -1.071 local terms energy: -180.919186 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -54.677 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -552.875327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866285 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.131 local terms energy: -168.973173 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.568 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -523.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814086 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.403 local terms energy: -165.625815 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.668 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -499.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403516 (E_RNA) where: Base-Base interactions energy: -338.065 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.206 local terms energy: -162.132997 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -493.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420151 (E_RNA) where: Base-Base interactions energy: -321.156 where: short stacking energy: -121.968 Base-Backbone interact. energy: 0.619 local terms energy: -173.883292 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -456.410526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.410526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.685285 (E_RNA) where: Base-Base interactions energy: -315.999 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.382 local terms energy: -140.303941 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.178 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -424.655797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.890156 (E_RNA) where: Base-Base interactions energy: -278.204 where: short stacking energy: -114.804 Base-Backbone interact. energy: 1.159 local terms energy: -148.845882 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -634.155767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.155767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.574116 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -185.581 Base-Backbone interact. energy: -0.541 local terms energy: -191.993500 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -53.302 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -588.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959452 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -183.253 Base-Backbone interact. energy: 3.892 local terms energy: -196.280779 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -56.288 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -584.353774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.032291 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.194 local terms energy: -187.726373 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -561.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593117 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.779 local terms energy: -189.442189 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -55.781 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -565.040779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726481 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.655 local terms energy: -185.524279 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -537.664597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.664597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481648 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.683 local terms energy: -185.033453 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -486.345004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.448498 (E_RNA) where: Base-Base interactions energy: -332.339 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.537 local terms energy: -153.572491 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -35.346 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -481.568812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710799 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.103 local terms energy: -153.933343 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -450.297254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.118132 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.095 local terms energy: -151.960205 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -37.513 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: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -394.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.310882 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.237 local terms energy: -121.739426 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -641.332246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.332246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.882255 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -166.827 Base-Backbone interact. energy: 0.199 local terms energy: -207.451457 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -602.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680959 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -184.769 Base-Backbone interact. energy: -0.119 local terms energy: -193.157356 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -55.062 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -580.232407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891565 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -178.786 Base-Backbone interact. energy: 2.826 local terms energy: -195.974842 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -551.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669836 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -168.310 Base-Backbone interact. energy: -1.064 local terms energy: -180.564512 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.206 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -539.935054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347219 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.018 local terms energy: -175.936198 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -531.391254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.391254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529495 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -150.343 Base-Backbone interact. energy: -2.421 local terms energy: -164.417561 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.289970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803842 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.457 local terms energy: -158.690832 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -490.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.449951 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.518 local terms energy: -157.276571 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -42.693 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -435.436111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414684 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -125.958 Base-Backbone interact. energy: 0.329 local terms energy: -146.760599 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -35.384 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -417.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.839474 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.910 local terms energy: -140.832835 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -30.135 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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.765812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756022 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.385 local terms energy: -187.588920 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -630.473745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.473745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.392412 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -167.306 Base-Backbone interact. energy: 0.116 local terms energy: -197.574817 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -572.250576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924771 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -178.484 Base-Backbone interact. energy: -0.155 local terms energy: -185.633397 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -570.416415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693040 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.485 local terms energy: -178.824026 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.079060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732829 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.566 local terms energy: -173.400189 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -529.907476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833905 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -145.544 Base-Backbone interact. energy: -1.661 local terms energy: -159.641760 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.117 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -505.083458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318233 (E_RNA) where: Base-Base interactions energy: -337.815 where: short stacking energy: -148.095 Base-Backbone interact. energy: 0.850 local terms energy: -168.353691 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -42.414 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -497.617965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.617965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615206 (E_RNA) where: Base-Base interactions energy: -332.218 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.228 local terms energy: -166.624515 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -482.616147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956903 (E_RNA) where: Base-Base interactions energy: -328.523 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.286 local terms energy: -155.147572 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -427.508653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.508653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.789487 (E_RNA) where: Base-Base interactions energy: -280.206 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.296 local terms energy: -147.286776 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -30.993 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -612.121204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604659 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -179.464 Base-Backbone interact. energy: -0.133 local terms energy: -197.605067 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -55.402 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -630.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787722 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.389 local terms energy: -189.066543 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -559.343299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560602 (E_RNA) where: Base-Base interactions energy: -368.340 where: short stacking energy: -160.360 Base-Backbone interact. energy: 0.224 local terms energy: -191.444353 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -553.308049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874925 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -159.818 Base-Backbone interact. energy: -1.430 local terms energy: -182.765430 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -546.969449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741389 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.077 local terms energy: -180.196354 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -47.117 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -529.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222653 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -154.002 Base-Backbone interact. energy: -1.138 local terms energy: -183.095188 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -546.061765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522678 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.318 local terms energy: -168.227699 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.422 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -491.789015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.789015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974740 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -144.463 Base-Backbone interact. energy: -1.466 local terms energy: -149.084234 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -456.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171672 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.789 local terms energy: -159.141115 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -400.120958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.120958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.595957 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.785 local terms energy: -139.737412 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -640.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.534822 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.600 local terms energy: -203.269661 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -53.758 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.862852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599714 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.711 local terms energy: -200.344109 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -568.814826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769258 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.267 local terms energy: -180.608831 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -565.414324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.414324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458261 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.585 local terms energy: -186.329499 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -559.196721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090079 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.162 local terms energy: -174.968217 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -524.170326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416362 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.072 local terms energy: -169.146644 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 1.246 (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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -509.727592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.727592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838911 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.927 local terms energy: -158.028126 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -485.139672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908850 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.814 local terms energy: -156.738978 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -495.684447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674506 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.469 local terms energy: -151.659974 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -34.621 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -418.804986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.506821 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.454 local terms energy: -137.727596 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -634.113089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.113089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564503 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -163.913 Base-Backbone interact. energy: -2.315 local terms energy: -199.602978 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -59.260 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -581.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985917 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.233 local terms energy: -191.461494 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -46.992 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -576.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948434 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.133 local terms energy: -168.788830 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.914 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -568.646179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593138 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -163.422 Base-Backbone interact. energy: 0.081 local terms energy: -183.033967 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.074 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -553.740259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636818 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -155.141 Base-Backbone interact. energy: -1.390 local terms energy: -167.800023 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -524.105434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275215 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.265 local terms energy: -168.048399 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -523.375337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250646 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.150 local terms energy: -167.479854 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -492.694011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514834 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.414 local terms energy: -166.106490 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -39.436 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -465.158606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.960383 (E_RNA) where: Base-Base interactions energy: -309.340 where: short stacking energy: -125.892 Base-Backbone interact. energy: 1.309 local terms energy: -157.929678 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.238 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: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -418.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.210181 (E_RNA) where: Base-Base interactions energy: -271.402 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.872 local terms energy: -146.935255 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -650.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.245095 (E_RNA) where: Base-Base interactions energy: -461.646 where: short stacking energy: -184.237 Base-Backbone interact. energy: -2.124 local terms energy: -187.475345 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -588.138144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625110 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.306 local terms energy: -187.102215 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -47.939 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -574.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264116 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.055 local terms energy: -192.822086 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -550.895154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642951 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.252 local terms energy: -178.596051 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.092 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -549.119096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843891 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.026 local terms energy: -175.882171 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.302 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: 470 Temperature: 1.150000 Total energy: -532.165538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.691960 (E_RNA) where: Base-Base interactions energy: -357.868 where: short stacking energy: -153.571 Base-Backbone interact. energy: -1.233 local terms energy: -174.590349 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -526.650895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642507 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.177 local terms energy: -170.098855 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -48.419 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -483.329066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.329066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922484 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -137.260 Base-Backbone interact. energy: -1.405 local terms energy: -160.303702 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -485.843846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.843846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149524 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.489 local terms energy: -143.260575 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -42.590 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -384.643879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545197 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.298 local terms energy: -136.948353 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/BECN1-fddffe3d_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -648.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.264953 (E_RNA) where: Base-Base interactions energy: -453.922 where: short stacking energy: -194.602 Base-Backbone interact. energy: -0.706 local terms energy: -194.636614 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -59.815 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -587.218221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682562 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.305 local terms energy: -180.692959 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -574.947738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960828 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.503 local terms energy: -185.109149 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -560.961094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468322 (E_RNA) where: Base-Base interactions energy: -373.168 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.209 local terms energy: -188.092102 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -52.348 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -552.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171306 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.389 local terms energy: -176.874166 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -511.294154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645964 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.233 local terms energy: -168.510896 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -489.060551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.060551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450138 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.524 local terms energy: -162.316089 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -39.771 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: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -472.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771353 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.229 local terms energy: -160.536956 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -415.184993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.184993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.744502 (E_RNA) where: Base-Base interactions energy: -271.838 where: short stacking energy: -98.393 Base-Backbone interact. energy: -0.932 local terms energy: -142.974168 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -422.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.189311 (E_RNA) where: Base-Base interactions energy: -287.955 where: short stacking energy: -126.837 Base-Backbone interact. energy: -1.138 local terms energy: -135.096006 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE